1-Methyl-5-nitroindole - CAS 29906-67-0

Catalog:	BB020372
Product Name:	1-Methyl-5-nitroindole
CAS:	29906-67-0
Synonyms:	1-methyl-5-nitroindole; 1-methyl-5-nitroindole

Technical Data

Patents

Computed Properties

IUPAC Name:	1-methyl-5-nitroindole
Description:	1-Methyl-5-nitroindole (CAS# 29906-67-0) is used as a reagent in the synthesis of the antiasthmatic drug Zafirlukast (Z125000).
Molecular Weight:	176.17
Molecular Formula:	C9H8N2O2
Canonical SMILES:	CN1C=CC2=C1C=CC(=C2)[N+](=O)[O-]
InChI:	InChI=1S/C9H8N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-6H,1H3
InChI Key:	PXBQSCHRKSBGKV-UHFFFAOYSA-N
Boiling Point:	339.2 ℃ at 760 mmHg
Density:	1.29 g/cm³
Appearance:	Yellow powder
MDL:	MFCD07772841
LogP:	2.60970

Publication Number	Title	Priority Date
US-2020385348-A1	Antimicrobial compounds, compositions, and methods	20190607
US-2021188775-A1	Carboxamide and sulfonamide derivatives useful as tead modulators	20180903
WO-2020012424-A1	Substituted (aza)indole derivatives	20180713
EP-3601226-A1	Heat shock protein 90 inhibitors	20170320
US-2020039923-A1	Heat shock protein 90 inhibitors	20170320

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Complexity:	214
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.058577502
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	176.058577502
Rotatable Bond Count:	0
Topological Polar Surface Area:	50.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2