2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile

C16H9ClN2O2 — CID 19895716

IUPAC2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile
SMILESN#Cc1c(C(=O)c2ccccc2)n(O)c2ccc(Cl)cc12
InChIInChI=1S/C16H9ClN2O2/c17-11-6-7-14-12(8-11)13(9-18)15(19(14)21)16(20)10-4-2-1-3-5-10/h1-8,21H
InChIKeyFDXOGIRHFULOTO-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.63
Rot. Bonds2

About 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile

2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile (PubChem CID 19895716) has the molecular formula C16H9ClN2O2 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile.

Molecular Properties

Compound Name2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile
PubChem CID19895716
Molecular FormulaC16H9ClN2O2
Molecular Weight296.71 g/mol
Exact Mass296.04
IUPAC Name2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile
SMILESN#Cc1c(C(=O)c2ccccc2)n(O)c2ccc(Cl)cc12
InChIInChI=1S/C16H9ClN2O2/c17-11-6-7-14-12(8-11)13(9-18)15(19(14)21)16(20)10-4-2-1-3-5-10/h1-8,21H
InChIKeyFDXOGIRHFULOTO-UHFFFAOYSA-N
XLogP3.63
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate
CID 11131108
10-benzoylanthracene-9-carbonitrile
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2-benzoyl-4-chloro-6-methylbenzonitrile
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(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
CID 126419138
5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 14362916
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate
CID 118140091
[6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone
CID 53248308
[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone
CID 70528138
5-chloro-1-(dimethylamino)-2-methylindole-3-carbonitrile
CID 53388749
3-(3-chlorobenzoyl)benzene-1,2-dicarbonitrile
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2-(5-chloro-3-cyanoindazol-1-yl)-N-phenylacetamide
CID 56782021

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile?
The IUPAC name of 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile (CID 19895716) is 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile.
What is the SMILES notation for 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile?
The canonical SMILES for 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile is N#Cc1c(C(=O)c2ccccc2)n(O)c2ccc(Cl)cc12.
What is the InChIKey of 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile?
The InChIKey is FDXOGIRHFULOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2/c17-11-6-7-14-12(8-11)13(9-18)15(19(14)21)16(20)10-4-2-1-3-5-10/h1-8,21H.
What are the key properties of 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile?
2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile has a molecular weight of 296.71 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile is sourced from PubChem (CID 19895716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).