9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

C21H19NO4 — CID 10405518

IUPAC9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESO=C(O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1
InChIInChI=1S/C21H19NO4/c23-20(24)14-6-3-5-13(11-14)12-22-18-10-2-1-7-15(18)16-8-4-9-17(19(16)22)21(25)26/h3-6,8-9,11H,1-2,7,10,12H2,(H,23,24)(H,25,26)
InChIKeyKCAGNTDEVCOOTR-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.96
Rot. Bonds4

About 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (PubChem CID 10405518) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.

Molecular Properties

Compound Name9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
PubChem CID10405518
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESO=C(O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1
InChIInChI=1S/C21H19NO4/c23-20(24)14-6-3-5-13(11-14)12-22-18-10-2-1-7-15(18)16-8-4-9-17(19(16)22)21(25)26/h3-6,8-9,11H,1-2,7,10,12H2,(H,23,24)(H,25,26)
InChIKeyKCAGNTDEVCOOTR-UHFFFAOYSA-N
XLogP3.96
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
4-(carboxymethyl)-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid
CID 83948271
9-[(3-carboxyphenyl)methyl]-8-ethyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426312
5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 162426350
9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid
CID 84612345
9-benzyl-5-oxo-7,8-dihydro-6H-carbazole-1-carboxylic acid
CID 44564826
9-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10450923
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426283
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
9-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612310
9-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,4-tetrahydrocarbazole
CID 56623019

Frequently Asked Questions

What is the IUPAC name of 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The IUPAC name of 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (CID 10405518) is 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.
What is the SMILES notation for 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The canonical SMILES for 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is O=C(O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1.
What is the InChIKey of 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The InChIKey is KCAGNTDEVCOOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-20(24)14-6-3-5-13(11-14)12-22-18-10-2-1-7-15(18)16-8-4-9-17(19(16)22)21(25)26/h3-6,8-9,11H,1-2,7,10,12H2,(H,23,24)(H,25,26).
What are the key properties of 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is sourced from PubChem (CID 10405518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).