3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile

C16H12N4O — CID 107917677

IUPAC3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(=O)c3cc(N)cc(N)c3)c[nH]c2c1
InChIInChI=1S/C16H12N4O/c17-7-9-1-2-13-14(8-20-15(13)3-9)16(21)10-4-11(18)6-12(19)5-10/h1-6,8,20H,18-19H2
InChIKeyOENKHTLQPBNZBV-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.43
Rot. Bonds2

About 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile

3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile (PubChem CID 107917677) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile
PubChem CID107917677
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(=O)c3cc(N)cc(N)c3)c[nH]c2c1
InChIInChI=1S/C16H12N4O/c17-7-9-1-2-13-14(8-20-15(13)3-9)16(21)10-4-11(18)6-12(19)5-10/h1-6,8,20H,18-19H2
InChIKeyOENKHTLQPBNZBV-UHFFFAOYSA-N
XLogP2.43
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
CID 107916653
3-(4-amino-2-fluorobenzoyl)-1H-indole-6-carbonitrile
CID 107917681
3-(3-fluoro-5-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916705
3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107917680
3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916644
3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
CID 107916754
3-(2-iodobenzoyl)-1H-indole-6-carbonitrile
CID 107916768
3-(2,3-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916755
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-(4-fluoro-2-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916673
3-(4,5-dibromothiophene-2-carbonyl)-1H-indole-6-carbonitrile
CID 107916704

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile?
The IUPAC name of 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile (CID 107917677) is 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile is N#Cc1ccc2c(C(=O)c3cc(N)cc(N)c3)c[nH]c2c1.
What is the InChIKey of 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile?
The InChIKey is OENKHTLQPBNZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-7-9-1-2-13-14(8-20-15(13)3-9)16(21)10-4-11(18)6-12(19)5-10/h1-6,8,20H,18-19H2.
What are the key properties of 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile?
3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 107917677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).