2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C37H36N4O3 — CID 155515727

IUPAC2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C37H36N4O3/c1-3-10-34-39-35-25(2)21-29(36(42)38-19-9-13-26-11-5-4-6-12-26)23-33(35)41(34)24-27-16-17-31-28(22-27)18-20-40(31)32-15-8-7-14-30(32)37(43)44/h4-8,11-12,14-18,20-23H,3,9-10,13,19,24H2,1-2H3,(H,38,42)(H,43,44)
InChIKeyNQPLEVLFGFAXGJ-UHFFFAOYSA-N
MW584.72 g/mol
LogP7.35
Rot. Bonds11

About 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155515727) has the molecular formula C37H36N4O3 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155515727
Molecular FormulaC37H36N4O3
Molecular Weight584.72 g/mol
Exact Mass584.28
IUPAC Name2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C37H36N4O3/c1-3-10-34-39-35-25(2)21-29(36(42)38-19-9-13-26-11-5-4-6-12-26)23-33(35)41(34)24-27-16-17-31-28(22-27)18-20-40(31)32-15-8-7-14-30(32)37(43)44/h4-8,11-12,14-18,20-23H,3,9-10,13,19,24H2,1-2H3,(H,38,42)(H,43,44)
InChIKeyNQPLEVLFGFAXGJ-UHFFFAOYSA-N
XLogP7.35
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Dabigatran
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US11028054, Example 46
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Pomisartan
CID 3050407
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CID 10325481
2-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 46927844
2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
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2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155515727) is 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is NQPLEVLFGFAXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3/c1-3-10-34-39-35-25(2)21-29(36(42)38-19-9-13-26-11-5-4-6-12-26)23-33(35)41(34)24-27-16-17-31-28(22-27)18-20-40(31)32-15-8-7-14-30(32)37(43)44/h4-8,11-12,14-18,20-23H,3,9-10,13,19,24H2,1-2H3,(H,38,42)(H,43,44).
What are the key properties of 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 584.72 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155515727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).