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

C16H10ClN3O — CID 107920965

IUPAC3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)c3c(N)cccc3Cl)c2c1
InChIInChI=1S/C16H10ClN3O/c17-12-2-1-3-13(19)15(12)16(21)11-8-20-14-5-4-9(7-18)6-10(11)14/h1-6,8,20H,19H2
InChIKeyIGWSPFPVPMPDJK-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.51
Rot. Bonds2

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

3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile (PubChem CID 107920965) has the molecular formula C16H10ClN3O and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile
PubChem CID107920965
Molecular FormulaC16H10ClN3O
Molecular Weight295.73 g/mol
Exact Mass295.05
IUPAC Name3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)c3c(N)cccc3Cl)c2c1
InChIInChI=1S/C16H10ClN3O/c17-12-2-1-3-13(19)15(12)16(21)11-8-20-14-5-4-9(7-18)6-10(11)14/h1-6,8,20H,19H2
InChIKeyIGWSPFPVPMPDJK-UHFFFAOYSA-N
XLogP3.51
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(2,3-difluorobenzoyl)-1H-indole-5-carbonitrile
CID 107919907
3-(3-iodobenzoyl)-1H-indole-5-carbonitrile
CID 107919842
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914
(2,6-dichlorophenyl)-(1H-indol-3-yl)methanone
CID 43339266
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821
3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile (CID 107920965) is 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(=O)c3c(N)cccc3Cl)c2c1.
What is the InChIKey of 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile?
The InChIKey is IGWSPFPVPMPDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O/c17-12-2-1-3-13(19)15(12)16(21)11-8-20-14-5-4-9(7-18)6-10(11)14/h1-6,8,20H,19H2.
What are the key properties of 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile?
3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile has a molecular weight of 295.73 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-chlorobenzoyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 107920965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).