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

C38H38N4O3 — CID 155524875

IUPAC2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C38H38N4O3/c1-3-4-16-35-40-36-26(2)22-30(37(43)39-20-10-13-27-11-6-5-7-12-27)24-34(36)42(35)25-28-17-18-32-29(23-28)19-21-41(32)33-15-9-8-14-31(33)38(44)45/h5-9,11-12,14-15,17-19,21-24H,3-4,10,13,16,20,25H2,1-2H3,(H,39,43)(H,44,45)
InChIKeyKMDIXQWWOSFKHR-UHFFFAOYSA-N
MW598.75 g/mol
LogP7.74
Rot. Bonds12

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

2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155524875) has the molecular formula C38H38N4O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155524875
Molecular FormulaC38H38N4O3
Molecular Weight598.75 g/mol
Exact Mass598.29
IUPAC Name2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C38H38N4O3/c1-3-4-16-35-40-36-26(2)22-30(37(43)39-20-10-13-27-11-6-5-7-12-27)24-34(36)42(35)25-28-17-18-32-29(23-28)19-21-41(32)33-15-9-8-14-31(33)38(44)45/h5-9,11-12,14-15,17-19,21-24H,3-4,10,13,16,20,25H2,1-2H3,(H,39,43)(H,44,45)
InChIKeyKMDIXQWWOSFKHR-UHFFFAOYSA-N
XLogP7.74
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 57.74
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

CID 65999
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CID 216210
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CID 135313634
CID 135313634
CID 146525317
CID 146525317
CID 3050407
CID 3050407
CID 10325481
CID 10325481
CID 46927844
CID 46927844
CID 127053315
CID 127053315
CID 127053346
CID 127053346
CID 10026868
CID 10026868
CID 10048776
CID 10048776
CID 10051708
CID 10051708

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155524875) is 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is KMDIXQWWOSFKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O3/c1-3-4-16-35-40-36-26(2)22-30(37(43)39-20-10-13-27-11-6-5-7-12-27)24-34(36)42(35)25-28-17-18-32-29(23-28)19-21-41(32)33-15-9-8-14-31(33)38(44)45/h5-9,11-12,14-15,17-19,21-24H,3-4,10,13,16,20,25H2,1-2H3,(H,39,43)(H,44,45).
What are the key properties of 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 598.75 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155524875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).