4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid

C39H31N4O4+ — CID 140821454

IUPAC4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid
SMILESO=COc1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)cc1C(=O)O
InChIInChI=1S/C39H30N4O4/c44-25-47-38-23-37(42-32-13-4-1-10-27(32)28-11-2-5-14-33(28)42)36(22-31(38)39(45)46)43-34-15-6-3-12-29(34)30-21-26(16-17-35(30)43)9-7-8-19-41-20-18-40-24-41/h1-6,10-18,20-25H,7-9,19H2,(H,45,46)/p+1
InChIKeyHIUDHPGHOBORME-UHFFFAOYSA-O
MW619.70 g/mol
LogP7.75
Rot. Bonds10

About 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid

4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid (PubChem CID 140821454) has the molecular formula C39H31N4O4+ and a molecular weight of 619.70 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid.

Molecular Properties

Compound Name4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid
PubChem CID140821454
Molecular FormulaC39H31N4O4+
Molecular Weight619.70 g/mol
Exact Mass619.23
IUPAC Name4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid
SMILESO=COc1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)cc1C(=O)O
InChIInChI=1S/C39H30N4O4/c44-25-47-38-23-37(42-32-13-4-1-10-27(32)28-11-2-5-14-33(28)42)36(22-31(38)39(45)46)43-34-15-6-3-12-29(34)30-21-26(16-17-35(30)43)9-7-8-19-41-20-18-40-24-41/h1-6,10-18,20-25H,7-9,19H2,(H,45,46)/p+1
InChIKeyHIUDHPGHOBORME-UHFFFAOYSA-O
XLogP7.75
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10370339, Example 2-29
CID 124126028
1-(Cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-6-methoxy-1H-benzimidazole-5-carboxylic acid
CID 90202380
2-(9-Ethyl-9H-carbazol-3-yl)-6-methoxy-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202486
methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate
CID 136625859
methane;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 158971425
methane;6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 161332507
methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 162135619
(2S)-2-[[1-cyclohexyl-2-[3-(3-methylphenoxy)phenyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
CID 490977
(2S)-2-[[2-(1,3-benzodioxol-4-yl)-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491160
N-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]-8H-furo[3,2-e]benzimidazol-2-amine;1H-indole-5-carboxylic acid
CID 157681195
N-(2-chloro-6-methylphenyl)-7,7-dimethyl-1-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-8H-furo[3,2-e]benzimidazol-2-amine;1H-indole-5-carboxylic acid
CID 162053232
methyl 2-(ethylcarbamoylamino)-5-methoxy-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
CID 10090474

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid?
The IUPAC name of 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid (CID 140821454) is 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid.
What is the SMILES notation for 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid?
The canonical SMILES for 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid is O=COc1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)cc1C(=O)O.
What is the InChIKey of 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid?
The InChIKey is HIUDHPGHOBORME-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H30N4O4/c44-25-47-38-23-37(42-32-13-4-1-10-27(32)28-11-2-5-14-33(28)42)36(22-31(38)39(45)46)43-34-15-6-3-12-29(34)30-21-26(16-17-35(30)43)9-7-8-19-41-20-18-40-24-41/h1-6,10-18,20-25H,7-9,19H2,(H,45,46)/p+1.
What are the key properties of 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid?
4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid has a molecular weight of 619.70 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid is sourced from PubChem (CID 140821454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).