3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile

C17H13N3O — CID 107917680

IUPAC3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile
SMILESCc1ccc(N)cc1C(=O)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C17H13N3O/c1-10-2-4-12(19)7-14(10)17(21)15-9-20-16-6-11(8-18)3-5-13(15)16/h2-7,9,20H,19H2,1H3
InChIKeyYOOUIUKOGDXKHI-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.16
Rot. Bonds2

About 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile

3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile (PubChem CID 107917680) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile
PubChem CID107917680
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile
SMILESCc1ccc(N)cc1C(=O)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C17H13N3O/c1-10-2-4-12(19)7-14(10)17(21)15-9-20-16-6-11(8-18)3-5-13(15)16/h2-7,9,20H,19H2,1H3
InChIKeyYOOUIUKOGDXKHI-UHFFFAOYSA-N
XLogP3.16
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-fluorobenzoyl)-1H-indole-6-carbonitrile
CID 107917681
3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916644
3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile
CID 107917677
3-(2,3-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916755
3-(4-fluoro-2-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916673
3-(3-fluoro-5-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916705
3-(2-iodobenzoyl)-1H-indole-6-carbonitrile
CID 107916768
3-(5-bromo-4-methylthiophene-2-carbonyl)-1H-indole-6-carbonitrile
CID 107916791
3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
CID 107916653
3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
CID 107916754
3-(2-cyclopropylacetyl)-1H-indole-6-carbonitrile
CID 107916707
3-(2-chloro-3-fluorobenzoyl)-1H-indole-6-carbonitrile
CID 107916761

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile?
The IUPAC name of 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile (CID 107917680) is 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile is Cc1ccc(N)cc1C(=O)c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile?
The InChIKey is YOOUIUKOGDXKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-10-2-4-12(19)7-14(10)17(21)15-9-20-16-6-11(8-18)3-5-13(15)16/h2-7,9,20H,19H2,1H3.
What are the key properties of 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile?
3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 107917680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).