3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile

C18H14N2O — CID 107916644

IUPAC3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
SMILESCc1ccc(C(=O)c2c[nH]c3cc(C#N)ccc23)cc1C
InChIInChI=1S/C18H14N2O/c1-11-3-5-14(7-12(11)2)18(21)16-10-20-17-8-13(9-19)4-6-15(16)17/h3-8,10,20H,1-2H3
InChIKeyXABFSKMCLMGMHD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.89
Rot. Bonds2

About 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile

3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile (PubChem CID 107916644) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
PubChem CID107916644
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
SMILESCc1ccc(C(=O)c2c[nH]c3cc(C#N)ccc23)cc1C
InChIInChI=1S/C18H14N2O/c1-11-3-5-14(7-12(11)2)18(21)16-10-20-17-8-13(9-19)4-6-15(16)17/h3-8,10,20H,1-2H3
InChIKeyXABFSKMCLMGMHD-UHFFFAOYSA-N
XLogP3.89
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
CID 107916653
3-(3-fluoro-5-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916705
3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
CID 107916754
3-(4-fluoro-2-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916673
3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107917680
3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile
CID 107917677
3-(2,3-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916755
3-(5-bromo-4-methylthiophene-2-carbonyl)-1H-indole-6-carbonitrile
CID 107916791
3-(2-iodobenzoyl)-1H-indole-6-carbonitrile
CID 107916768
(3-bromo-4-methylphenyl)-(6-methyl-1H-indol-3-yl)methanone
CID 81472433
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile?
The IUPAC name of 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile (CID 107916644) is 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile is Cc1ccc(C(=O)c2c[nH]c3cc(C#N)ccc23)cc1C.
What is the InChIKey of 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile?
The InChIKey is XABFSKMCLMGMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O/c1-11-3-5-14(7-12(11)2)18(21)16-10-20-17-8-13(9-19)4-6-15(16)17/h3-8,10,20H,1-2H3.
What are the key properties of 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile?
3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile has a molecular weight of 274.32 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 107916644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).