4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile

C17H12N2O2 — CID 53417893

IUPAC4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile
SMILESCOc1ccc2[nH]cc(C(=O)c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C17H12N2O2/c1-21-13-6-7-16-14(8-13)15(10-19-16)17(20)12-4-2-11(9-18)3-5-12/h2-8,10,19H,1H3
InChIKeyZNQGHMFDUPISMO-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.28
Rot. Bonds3

About 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile

4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile (PubChem CID 53417893) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile
PubChem CID53417893
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile
SMILESCOc1ccc2[nH]cc(C(=O)c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C17H12N2O2/c1-21-13-6-7-16-14(8-13)15(10-19-16)17(20)12-4-2-11(9-18)3-5-12/h2-8,10,19H,1H3
InChIKeyZNQGHMFDUPISMO-UHFFFAOYSA-N
XLogP3.28
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methoxy-1H-indol-3-yl)-(4-methoxyphenyl)methanone
CID 43340483
3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
CID 107916754
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetaldehyde
CID 50901388
(5-iodothiophen-3-yl)-(5-methoxy-1H-indol-3-yl)methanone
CID 79685949
(3-bromo-5-fluorophenyl)-(5-methoxy-1H-indol-3-yl)methanone
CID 43248300
(5-bromo-3-pyridinyl)-(5-methoxy-1H-indol-3-yl)methanone
CID 43340450
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462
(3-bromothiophen-2-yl)-(5-methoxy-1H-indol-3-yl)methanone
CID 55239533
6-methoxy-3-(pyridine-4-carbonyl)-1H-quinolin-4-one
CID 42585812
(5-bromo-1H-indol-3-yl)-(3-methoxyphenyl)methanone
CID 43162092

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile?
The IUPAC name of 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile (CID 53417893) is 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile.
What is the SMILES notation for 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile?
The canonical SMILES for 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile is COc1ccc2[nH]cc(C(=O)c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile?
The InChIKey is ZNQGHMFDUPISMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-21-13-6-7-16-14(8-13)15(10-19-16)17(20)12-4-2-11(9-18)3-5-12/h2-8,10,19H,1H3.
What are the key properties of 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile?
4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile is sourced from PubChem (CID 53417893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).