3-(3-iodobenzoyl)-1H-indole-5-carbonitrile

C16H9IN2O — CID 107919842

IUPAC3-(3-iodobenzoyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)c3cccc(I)c3)c2c1
InChIInChI=1S/C16H9IN2O/c17-12-3-1-2-11(7-12)16(20)14-9-19-15-5-4-10(8-18)6-13(14)15/h1-7,9,19H
InChIKeyFMODCVVVUOZQBP-UHFFFAOYSA-N
MW372.17 g/mol
LogP3.88
Rot. Bonds2

About 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile

3-(3-iodobenzoyl)-1H-indole-5-carbonitrile (PubChem CID 107919842) has the molecular formula C16H9IN2O and a molecular weight of 372.17 g/mol. Its IUPAC name is 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-iodobenzoyl)-1H-indole-5-carbonitrile
PubChem CID107919842
Molecular FormulaC16H9IN2O
Molecular Weight372.17 g/mol
Exact Mass371.98
IUPAC Name3-(3-iodobenzoyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)c3cccc(I)c3)c2c1
InChIInChI=1S/C16H9IN2O/c17-12-3-1-2-11(7-12)16(20)14-9-19-15-5-4-10(8-18)6-13(14)15/h1-7,9,19H
InChIKeyFMODCVVVUOZQBP-UHFFFAOYSA-N
XLogP3.88
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(2,3-difluorobenzoyl)-1H-indole-5-carbonitrile
CID 107919907
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(3-bromo-5-fluorobenzoyl)-1H-indole-5-carbonitrile
CID 107919850
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914
3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile
CID 107920965
3-(2-iodobenzoyl)-1H-indole-6-carbonitrile
CID 107916768
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile
CID 53417893

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile (CID 107919842) is 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(=O)c3cccc(I)c3)c2c1.
What is the InChIKey of 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile?
The InChIKey is FMODCVVVUOZQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2O/c17-12-3-1-2-11(7-12)16(20)14-9-19-15-5-4-10(8-18)6-13(14)15/h1-7,9,19H.
What are the key properties of 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile?
3-(3-iodobenzoyl)-1H-indole-5-carbonitrile has a molecular weight of 372.17 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodobenzoyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 107919842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).