2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile

C16H12BrN3 — CID 115146340

IUPAC2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile
SMILESCc1ccc(Br)cc1Nc1[nH]c2ccccc2c1C#N
InChIInChI=1S/C16H12BrN3/c1-10-6-7-11(17)8-15(10)20-16-13(9-18)12-4-2-3-5-14(12)19-16/h2-8,19-20H,1H3
InChIKeyWKKXMMDWKVMFPI-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.85
Rot. Bonds2

About 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile

2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile (PubChem CID 115146340) has the molecular formula C16H12BrN3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile
PubChem CID115146340
Molecular FormulaC16H12BrN3
Molecular Weight326.20 g/mol
Exact Mass325.02
IUPAC Name2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile
SMILESCc1ccc(Br)cc1Nc1[nH]c2ccccc2c1C#N
InChIInChI=1S/C16H12BrN3/c1-10-6-7-11(17)8-15(10)20-16-13(9-18)12-4-2-3-5-14(12)19-16/h2-8,19-20H,1H3
InChIKeyWKKXMMDWKVMFPI-UHFFFAOYSA-N
XLogP4.85
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(thiophen-2-ylamino)-1H-indole-3-carbonitrile
CID 115146330
2-(pyridin-3-ylamino)-1H-indole-3-carbonitrile
CID 115146342
2-(2,2-dimethylpentylamino)-1H-indole-3-carbonitrile
CID 115146441
2-[(3-methylthiophen-2-yl)methylamino]-1H-indole-3-carbonitrile
CID 115146404
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
N-(5-bromo-2-methylphenyl)-1-cyanoformamide
CID 115171914
N-(5-bromo-2-methylphenyl)-4-chlorophthalazin-1-amine
CID 63549412
3-methyl-1H-indole-2-carbonitrile
CID 593371
2-[(3-fluorophenyl)methylamino]-1H-indole-3-carbonitrile
CID 115146393
2-(3-methylthiophen-2-yl)-1H-indole-3-carbonitrile
CID 172702505
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
2-(N,3-dimethylanilino)-1H-indole-3-carbonitrile
CID 115146365

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile?
The IUPAC name of 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile (CID 115146340) is 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile?
The canonical SMILES for 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile is Cc1ccc(Br)cc1Nc1[nH]c2ccccc2c1C#N.
What is the InChIKey of 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile?
The InChIKey is WKKXMMDWKVMFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3/c1-10-6-7-11(17)8-15(10)20-16-13(9-18)12-4-2-3-5-14(12)19-16/h2-8,19-20H,1H3.
What are the key properties of 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile?
2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile has a molecular weight of 326.20 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylanilino)-1H-indole-3-carbonitrile is sourced from PubChem (CID 115146340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).