9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid

C21H19NO3 — CID 84612345

IUPAC9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid
SMILESCc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CC(=O)CC3)c1
InChIInChI=1S/C21H19NO3/c1-13-4-2-5-14(10-13)12-22-19-9-8-15(23)11-18(19)16-6-3-7-17(20(16)22)21(24)25/h2-7,10H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyNMVWERIVMBKCLD-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.75
Rot. Bonds3

About 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid

9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid (PubChem CID 84612345) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid.

Molecular Properties

Compound Name9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid
PubChem CID84612345
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid
SMILESCc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CC(=O)CC3)c1
InChIInChI=1S/C21H19NO3/c1-13-4-2-5-14(10-13)12-22-19-9-8-15(23)11-18(19)16-6-3-7-17(20(16)22)21(24)25/h2-7,10H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyNMVWERIVMBKCLD-UHFFFAOYSA-N
XLogP3.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-oxo-9-propyl-7,8-dihydro-5H-carbazole-1-carboxylic acid
CID 84612165
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082
6-methyl-9-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612353
9-[(3-carboxyphenyl)methyl]-8-ethyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426312
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
CID 115923659
2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
CID 113083261
5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 162426350
4-(carboxymethyl)-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid
CID 83948271
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615
methyl 6-oxo-9-propan-2-yl-7,8-dihydro-5H-carbazole-1-carboxylate
CID 84613276

Frequently Asked Questions

What is the IUPAC name of 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid?
The IUPAC name of 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid (CID 84612345) is 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid.
What is the SMILES notation for 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid?
The canonical SMILES for 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid is Cc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CC(=O)CC3)c1.
What is the InChIKey of 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid?
The InChIKey is NMVWERIVMBKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-13-4-2-5-14(10-13)12-22-19-9-8-15(23)11-18(19)16-6-3-7-17(20(16)22)21(24)25/h2-7,10H,8-9,11-12H2,1H3,(H,24,25).
What are the key properties of 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid?
9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid is sourced from PubChem (CID 84612345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).