2-(3-ethanimidoylindol-1-yl)benzonitrile

C17H13N3 — CID 145261088

IUPAC2-(3-ethanimidoylindol-1-yl)benzonitrile
SMILES[H]/N=C(\C)c1cn(-c2ccccc2C#N)c2ccccc12
InChIInChI=1S/C17H13N3/c1-12(19)15-11-20(17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)10-18/h2-9,11,19H,1H3/b19-12+
InChIKeyRRQUOJZQWZOJEI-XDHOZWIPSA-N
MW259.31 g/mol
LogP3.89
Rot. Bonds2

About 2-(3-ethanimidoylindol-1-yl)benzonitrile

2-(3-ethanimidoylindol-1-yl)benzonitrile (PubChem CID 145261088) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(3-ethanimidoylindol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-ethanimidoylindol-1-yl)benzonitrile
PubChem CID145261088
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name2-(3-ethanimidoylindol-1-yl)benzonitrile
SMILES[H]/N=C(\C)c1cn(-c2ccccc2C#N)c2ccccc12
InChIInChI=1S/C17H13N3/c1-12(19)15-11-20(17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)10-18/h2-9,11,19H,1H3/b19-12+
InChIKeyRRQUOJZQWZOJEI-XDHOZWIPSA-N
XLogP3.89
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid
CID 145261087
2-ethanimidoylbenzonitrile
CID 166811885
[4-(3-ethanimidoylindol-1-yl)phenyl]-phenylmethanone
CID 144937847
benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine
CID 144937936
1-(1-benzylindol-3-yl)ethanimine;propanoic acid
CID 144937842
2-[(3-butanoylindol-1-yl)methyl]benzonitrile
CID 3392442
acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
CID 144937891
1-(1-methylbenzo[g]indol-3-yl)ethanimine
CID 126548321
2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile
CID 132516674
3-amino-1-(2-cyanophenyl)indole-2-carbonitrile
CID 123922564
2-[3-(2-cyanophenyl)-2H-imidazol-1-yl]benzonitrile
CID 123145775
2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethanimidoylindol-1-yl)benzonitrile?
The IUPAC name of 2-(3-ethanimidoylindol-1-yl)benzonitrile (CID 145261088) is 2-(3-ethanimidoylindol-1-yl)benzonitrile.
What is the SMILES notation for 2-(3-ethanimidoylindol-1-yl)benzonitrile?
The canonical SMILES for 2-(3-ethanimidoylindol-1-yl)benzonitrile is [H]/N=C(\C)c1cn(-c2ccccc2C#N)c2ccccc12.
What is the InChIKey of 2-(3-ethanimidoylindol-1-yl)benzonitrile?
The InChIKey is RRQUOJZQWZOJEI-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H13N3/c1-12(19)15-11-20(17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)10-18/h2-9,11,19H,1H3/b19-12+.
What are the key properties of 2-(3-ethanimidoylindol-1-yl)benzonitrile?
2-(3-ethanimidoylindol-1-yl)benzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethanimidoylindol-1-yl)benzonitrile is sourced from PubChem (CID 145261088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).