3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile

C20H12N2O2 — CID 136693997

IUPAC3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESN#Cc1c(O)c(C(=O)c2ccccc2)n2ccc3ccccc3c12
InChIInChI=1S/C20H12N2O2/c21-12-16-17-15-9-5-4-6-13(15)10-11-22(17)18(20(16)24)19(23)14-7-2-1-3-8-14/h1-11,24H
InChIKeyXTOPUSCAHUSKQP-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.90
Rot. Bonds2

About 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile

3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile (PubChem CID 136693997) has the molecular formula C20H12N2O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile
PubChem CID136693997
Molecular FormulaC20H12N2O2
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESN#Cc1c(O)c(C(=O)c2ccccc2)n2ccc3ccccc3c12
InChIInChI=1S/C20H12N2O2/c21-12-16-17-15-9-5-4-6-13(15)10-11-22(17)18(20(16)24)19(23)14-7-2-1-3-8-14/h1-11,24H
InChIKeyXTOPUSCAHUSKQP-UHFFFAOYSA-N
XLogP3.90
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone
CID 11337245
10-benzoylanthracene-9-carbonitrile
CID 71356838
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile
CID 24905682
3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 139234262
[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone
CID 1050632
2-benzoylpyrido[1,2-b]isoindole-6-carbonitrile
CID 12951297
2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile
CID 19895716
1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 3731915
1-(1-propanoylpyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
CID 164946208
dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 170895678
2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile
CID 73229908

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The IUPAC name of 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile (CID 136693997) is 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The canonical SMILES for 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile is N#Cc1c(O)c(C(=O)c2ccccc2)n2ccc3ccccc3c12.
What is the InChIKey of 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The InChIKey is XTOPUSCAHUSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2/c21-12-16-17-15-9-5-4-6-13(15)10-11-22(17)18(20(16)24)19(23)14-7-2-1-3-8-14/h1-11,24H.
What are the key properties of 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile?
3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 136693997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).