2-(1H-indol-3-ylmethylideneamino)benzonitrile

C16H11N3 — CID 686965

IUPAC2-(1H-indol-3-ylmethylideneamino)benzonitrile
SMILESN#Cc1ccccc1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C16H11N3/c17-9-12-5-1-3-7-15(12)18-10-13-11-19-16-8-4-2-6-14(13)16/h1-8,10-11,19H/b18-10+
InChIKeyWJTUUTZDSRFFOQ-VCHYOVAHSA-N
MW245.28 g/mol
LogP3.79
Rot. Bonds2

About 2-(1H-indol-3-ylmethylideneamino)benzonitrile

2-(1H-indol-3-ylmethylideneamino)benzonitrile (PubChem CID 686965) has the molecular formula C16H11N3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethylideneamino)benzonitrile.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethylideneamino)benzonitrile
PubChem CID686965
Molecular FormulaC16H11N3
Molecular Weight245.28 g/mol
Exact Mass245.10
IUPAC Name2-(1H-indol-3-ylmethylideneamino)benzonitrile
SMILESN#Cc1ccccc1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C16H11N3/c17-9-12-5-1-3-7-15(12)18-10-13-11-19-16-8-4-2-6-14(13)16/h1-8,10-11,19H/b18-10+
InChIKeyWJTUUTZDSRFFOQ-VCHYOVAHSA-N
XLogP3.79
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-indol-3-yl)-1-[2-(1H-indol-3-yliminomethyl)phenyl]methanimine
CID 66551006
2-[[2-[(2-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile
CID 67428340
N-(2,5-dimethylphenyl)-1-(1H-indol-3-yl)methanimine
CID 693741
2-[(2,3-dihydroxyphenyl)methylideneamino]benzonitrile
CID 717751
1-(1H-indol-3-yl)-N-[4-[2-[4-(1H-indol-3-ylmethylideneamino)phenyl]ethyl]phenyl]methanimine
CID 177388523
[3-(1H-indol-3-ylmethylideneamino)phenyl]methanol
CID 681868
1-(1H-indol-3-yl)-N-(4-propan-2-ylphenyl)methanimine
CID 3459519
2-[(3-hydroxy-2-benzofuran-1-yl)methylideneamino]benzonitrile
CID 2768541
N-[2-(1H-indol-3-ylmethylideneamino)phenyl]-4-methylbenzenesulfonamide
CID 1379937
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethylideneamino)benzonitrile?
The IUPAC name of 2-(1H-indol-3-ylmethylideneamino)benzonitrile (CID 686965) is 2-(1H-indol-3-ylmethylideneamino)benzonitrile.
What is the SMILES notation for 2-(1H-indol-3-ylmethylideneamino)benzonitrile?
The canonical SMILES for 2-(1H-indol-3-ylmethylideneamino)benzonitrile is N#Cc1ccccc1/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-ylmethylideneamino)benzonitrile?
The InChIKey is WJTUUTZDSRFFOQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H11N3/c17-9-12-5-1-3-7-15(12)18-10-13-11-19-16-8-4-2-6-14(13)16/h1-8,10-11,19H/b18-10+.
What are the key properties of 2-(1H-indol-3-ylmethylideneamino)benzonitrile?
2-(1H-indol-3-ylmethylideneamino)benzonitrile has a molecular weight of 245.28 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethylideneamino)benzonitrile is sourced from PubChem (CID 686965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).