2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile

C17H15N3 — CID 60681635

IUPAC2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C17H15N3/c18-10-9-13-5-7-15(8-6-13)19-11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9,11H2
InChIKeySFWQYFIZFSBBPP-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.85
Rot. Bonds4

About 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile

2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile (PubChem CID 60681635) has the molecular formula C17H15N3 and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile
PubChem CID60681635
Molecular FormulaC17H15N3
Molecular Weight261.33 g/mol
Exact Mass261.13
IUPAC Name2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C17H15N3/c18-10-9-13-5-7-15(8-6-13)19-11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9,11H2
InChIKeySFWQYFIZFSBBPP-UHFFFAOYSA-N
XLogP3.85
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(1H-indol-3-ylmethyl)aniline
CID 672214
2-fluoro-5-(1H-indol-3-ylmethylamino)benzonitrile
CID 62326498
1H-indol-3-ylmethylcyanamide
CID 145401688
2-[4-[(2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43231833
4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline
CID 60678344
N-(1H-indol-3-ylmethyl)-4-propoxyaniline
CID 62327281
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-4-ylmethyl)benzene-1,4-diamine
CID 59555658
2-(1H-indol-3-ylmethylamino)propanenitrile
CID 115130152
N-(1H-indol-3-ylmethyl)-1-benzothiophen-5-amine
CID 60981068
3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline
CID 107582123
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(1H-indol-3-ylmethyl)aniline
CID 71764616
3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline
CID 60980784

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile?
The IUPAC name of 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile (CID 60681635) is 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile is N#CCc1ccc(NCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile?
The InChIKey is SFWQYFIZFSBBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3/c18-10-9-13-5-7-15(8-6-13)19-11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9,11H2.
What are the key properties of 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile?
2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile is sourced from PubChem (CID 60681635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).