3-(1H-indol-6-ylamino)-2-methylbenzonitrile

C16H13N3 — CID 70020979

IUPAC3-(1H-indol-6-ylamino)-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C16H13N3/c1-11-13(10-17)3-2-4-15(11)19-14-6-5-12-7-8-18-16(12)9-14/h2-9,18-19H,1H3
InChIKeyZYWYVMSJAPKXNI-UHFFFAOYSA-N
MW247.30 g/mol
LogP4.09
Rot. Bonds2

About 3-(1H-indol-6-ylamino)-2-methylbenzonitrile

3-(1H-indol-6-ylamino)-2-methylbenzonitrile (PubChem CID 70020979) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(1H-indol-6-ylamino)-2-methylbenzonitrile.

Molecular Properties

Compound Name3-(1H-indol-6-ylamino)-2-methylbenzonitrile
PubChem CID70020979
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name3-(1H-indol-6-ylamino)-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C16H13N3/c1-11-13(10-17)3-2-4-15(11)19-14-6-5-12-7-8-18-16(12)9-14/h2-9,18-19H,1H3
InChIKeyZYWYVMSJAPKXNI-UHFFFAOYSA-N
XLogP4.09
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(3-fluoro-2-methylanilino)benzonitrile
CID 113295636
N-(6-tert-butyl-2-pyridinyl)-1H-indol-6-amine
CID 155412230
N-pyridin-4-yl-1H-indol-6-amine
CID 19047631
N-(2-cyanophenyl)-1H-indole-5-carboxamide
CID 63770547
2-(1H-indol-6-ylmethylamino)-3-methoxybenzonitrile
CID 107466650
3-(ethylamino)-2-methylbenzonitrile
CID 130920510
5-[3-(2-chloroethoxy)phenyl]-4-(1H-indol-6-ylamino)pyridine-3-carbonitrile
CID 24865435
2-[3-(methylamino)anilino]benzonitrile
CID 117027188
2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile
CID 133496710
2-(3-bromo-4-methylanilino)benzonitrile
CID 63512186
2-bromo-4-[(2-methylquinolin-8-yl)amino]benzonitrile
CID 107276311
N-(4-methylphenyl)-1H-indol-5-amine
CID 58867969

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-6-ylamino)-2-methylbenzonitrile?
The IUPAC name of 3-(1H-indol-6-ylamino)-2-methylbenzonitrile (CID 70020979) is 3-(1H-indol-6-ylamino)-2-methylbenzonitrile.
What is the SMILES notation for 3-(1H-indol-6-ylamino)-2-methylbenzonitrile?
The canonical SMILES for 3-(1H-indol-6-ylamino)-2-methylbenzonitrile is Cc1c(C#N)cccc1Nc1ccc2cc[nH]c2c1.
What is the InChIKey of 3-(1H-indol-6-ylamino)-2-methylbenzonitrile?
The InChIKey is ZYWYVMSJAPKXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-11-13(10-17)3-2-4-15(11)19-14-6-5-12-7-8-18-16(12)9-14/h2-9,18-19H,1H3.
What are the key properties of 3-(1H-indol-6-ylamino)-2-methylbenzonitrile?
3-(1H-indol-6-ylamino)-2-methylbenzonitrile has a molecular weight of 247.30 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-6-ylamino)-2-methylbenzonitrile is sourced from PubChem (CID 70020979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).