9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

C43H40N2O9 — CID 177008886

IUPAC9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESCOc1cccc(C(=O)O)c1Cn1c2c(c3ccc(C(=O)O)cc31)CCCC2.O=C(O)c1ccccc1Cn1c2c(c3ccccc31)CC(C(=O)O)CC2
InChIInChI=1S/C22H21NO5.C21H19NO4/c1-28-20-8-4-6-16(22(26)27)17(20)12-23-18-7-3-2-5-14(18)15-10-9-13(21(24)25)11-19(15)23;23-20(24)13-9-10-19-17(11-13)16-7-3-4-8-18(16)22(19)12-14-5-1-2-6-15(14)21(25)26/h4,6,8-11H,2-3,5,7,12H2,1H3,(H,24,25)(H,26,27);1-8,13H,9-12H2,(H,23,24)(H,25,26)
InChIKeyJLMKKAAYCGJTBE-UHFFFAOYSA-N
MW728.80 g/mol
LogP7.55
Rot. Bonds9

About 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 177008886) has the molecular formula C43H40N2O9 and a molecular weight of 728.80 g/mol. Its IUPAC name is 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
PubChem CID177008886
Molecular FormulaC43H40N2O9
Molecular Weight728.80 g/mol
Exact Mass728.27
IUPAC Name9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESCOc1cccc(C(=O)O)c1Cn1c2c(c3ccc(C(=O)O)cc31)CCCC2.O=C(O)c1ccccc1Cn1c2c(c3ccccc31)CC(C(=O)O)CC2
InChIInChI=1S/C22H21NO5.C21H19NO4/c1-28-20-8-4-6-16(22(26)27)17(20)12-23-18-7-3-2-5-14(18)15-10-9-13(21(24)25)11-19(15)23;23-20(24)13-9-10-19-17(11-13)16-7-3-4-8-18(16)22(19)12-14-5-1-2-6-15(14)21(25)26/h4,6,8-11H,2-3,5,7,12H2,1H3,(H,24,25)(H,26,27);1-8,13H,9-12H2,(H,23,24)(H,25,26)
InChIKeyJLMKKAAYCGJTBE-UHFFFAOYSA-N
XLogP7.55
TPSA168.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid
CID 177008902
2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid
CID 177008837
9-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612310
2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
CID 177008935
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518
3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid
CID 177008901
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688045
9-[(2,5-dimethylphenyl)methyl]-N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688234
2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid
CID 177008846
9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445334
2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67358490

Frequently Asked Questions

What is the IUPAC name of 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (CID 177008886) is 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is COc1cccc(C(=O)O)c1Cn1c2c(c3ccc(C(=O)O)cc31)CCCC2.O=C(O)c1ccccc1Cn1c2c(c3ccccc31)CC(C(=O)O)CC2.
What is the InChIKey of 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is JLMKKAAYCGJTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5.C21H19NO4/c1-28-20-8-4-6-16(22(26)27)17(20)12-23-18-7-3-2-5-14(18)15-10-9-13(21(24)25)11-19(15)23;23-20(24)13-9-10-19-17(11-13)16-7-3-4-8-18(16)22(19)12-14-5-1-2-6-15(14)21(25)26/h4,6,8-11H,2-3,5,7,12H2,1H3,(H,24,25)(H,26,27);1-8,13H,9-12H2,(H,23,24)(H,25,26).
What are the key properties of 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 728.80 g/mol, XLogP of 7.55, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 177008886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).