(3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one

C17H14N2O2 — CID 29098123

IUPAC(3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESCc1ccc([C@]23C=C(O)C(=O)N2c2ccccc2N3)cc1
InChIInChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)17-10-15(20)16(21)19(17)14-5-3-2-4-13(14)18-17/h2-10,18,20H,1H3/t17-/m0/s1
InChIKeyWQCDRDMTEIDFKT-KRWDZBQOSA-N
MW278.31 g/mol
LogP3.06
Rot. Bonds1

About (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one

(3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one (PubChem CID 29098123) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one
PubChem CID29098123
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESCc1ccc([C@]23C=C(O)C(=O)N2c2ccccc2N3)cc1
InChIInChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)17-10-15(20)16(21)19(17)14-5-3-2-4-13(14)18-17/h2-10,18,20H,1H3/t17-/m0/s1
InChIKeyWQCDRDMTEIDFKT-KRWDZBQOSA-N
XLogP3.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR)-3a-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-4H-pyrrolo[1,2-a]benzimidazol-1-one
CID 51852282
2-hydroxy-3a-methyl-4H-pyrrolo[1,2-a]benzimidazol-1-one
CID 20899687
3,5-dihydroxy-1-(4-methylphenyl)-5-phenylpyrrol-2-one
CID 3956840
(1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one
CID 101270926
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
N-(4-methylphenyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 60639702
(3S)-3-methyl-3-(4-methylphenyl)-1H-indol-2-one
CID 102419415
2,2-dimethyl-3-phenyl-1H-benzimidazole
CID 145358032
5-hydroxy-1-(4-methylphenyl)-3,5-diphenylpyrrol-2-one
CID 72546126
3-fluoro-3-(4-methylphenyl)-2-oxoindole-1-carboxylic acid
CID 175478040
(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 41286244
3-butyl-2-methyl-2-(4-methylphenyl)-1H-quinazolin-4-one
CID 54778482

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one?
The IUPAC name of (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one (CID 29098123) is (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one?
The canonical SMILES for (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one is Cc1ccc([C@]23C=C(O)C(=O)N2c2ccccc2N3)cc1.
What is the InChIKey of (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one?
The InChIKey is WQCDRDMTEIDFKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)17-10-15(20)16(21)19(17)14-5-3-2-4-13(14)18-17/h2-10,18,20H,1H3/t17-/m0/s1.
What are the key properties of (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one?
(3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one has a molecular weight of 278.31 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-hydroxy-3a-(4-methylphenyl)-4H-pyrrolo[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 29098123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).