9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid

C20H18ClNO3 — CID 57242894

IUPAC9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid
SMILESO=C(O)C1=CCc2c3c(n(Cc4ccccc4Cl)c2C1=O)CCCC3
InChIInChI=1S/C20H18ClNO3/c21-16-7-3-1-5-12(16)11-22-17-8-4-2-6-13(17)14-9-10-15(20(24)25)19(23)18(14)22/h1,3,5,7,10H,2,4,6,8-9,11H2,(H,24,25)
InChIKeyOJOPMCDRBYMVEA-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.82
Rot. Bonds3

About 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid

9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid (PubChem CID 57242894) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid.

Molecular Properties

Compound Name9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid
PubChem CID57242894
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid
SMILESO=C(O)C1=CCc2c3c(n(Cc4ccccc4Cl)c2C1=O)CCCC3
InChIInChI=1S/C20H18ClNO3/c21-16-7-3-1-5-12(16)11-22-17-8-4-2-6-13(17)14-9-10-15(20(24)25)19(23)18(14)22/h1,3,5,7,10H,2,4,6,8-9,11H2,(H,24,25)
InChIKeyOJOPMCDRBYMVEA-UHFFFAOYSA-N
XLogP3.82
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid?
The IUPAC name of 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid (CID 57242894) is 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid.
What is the SMILES notation for 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid?
The canonical SMILES for 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid is O=C(O)C1=CCc2c3c(n(Cc4ccccc4Cl)c2C1=O)CCCC3.
What is the InChIKey of 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid?
The InChIKey is OJOPMCDRBYMVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c21-16-7-3-1-5-12(16)11-22-17-8-4-2-6-13(17)14-9-10-15(20(24)25)19(23)18(14)22/h1,3,5,7,10H,2,4,6,8-9,11H2,(H,24,25).
What are the key properties of 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid?
9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid has a molecular weight of 355.82 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid is sourced from PubChem (CID 57242894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).