1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile

C18H17N3 — CID 748399

IUPAC1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile
SMILESCc1ccccc1NCc1c(C#N)c2ccccc2n1C
InChIInChI=1S/C18H17N3/c1-13-7-3-5-9-16(13)20-12-18-15(11-19)14-8-4-6-10-17(14)21(18)2/h3-10,20H,12H2,1-2H3
InChIKeyUVBMDGHILWDPPX-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.97
Rot. Bonds3

About 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile

1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile (PubChem CID 748399) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile
PubChem CID748399
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile
SMILESCc1ccccc1NCc1c(C#N)c2ccccc2n1C
InChIInChI=1S/C18H17N3/c1-13-7-3-5-9-16(13)20-12-18-15(11-19)14-8-4-6-10-17(14)21(18)2/h3-10,20H,12H2,1-2H3
InChIKeyUVBMDGHILWDPPX-UHFFFAOYSA-N
XLogP3.97
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile
CID 739892
1-methyl-2-(2-thiophen-2-ylethyl)indole-3-carbonitrile
CID 22689226
2-(2-methylanilino)acetonitrile
CID 28018
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 974484
2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-5-fluoroaniline
CID 107633360
1-methyl-2-[[(2R)-2-methylpiperidin-1-yl]methyl]indole-3-carbonitrile
CID 1088159
1,2-diethylindole-3-carbonitrile
CID 22689233
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methylanilino)acetamide
CID 3371203
N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline
CID 107234573
2-methyl-N-(naphthalen-1-ylmethyl)aniline
CID 28524236
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
CID 175798397
CID 175798397

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile?
The IUPAC name of 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile (CID 748399) is 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile.
What is the SMILES notation for 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile?
The canonical SMILES for 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile is Cc1ccccc1NCc1c(C#N)c2ccccc2n1C.
What is the InChIKey of 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile?
The InChIKey is UVBMDGHILWDPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-13-7-3-5-9-16(13)20-12-18-15(11-19)14-8-4-6-10-17(14)21(18)2/h3-10,20H,12H2,1-2H3.
What are the key properties of 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile?
1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile has a molecular weight of 275.36 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile is sourced from PubChem (CID 748399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).