2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C36H34N4O3 — CID 155519343

IUPAC2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C36H34N4O3/c1-3-10-33-38-34-24(2)21-27(35(41)37-19-17-25-11-5-4-6-12-25)22-32(34)40(33)23-26-13-9-16-30-28(26)18-20-39(30)31-15-8-7-14-29(31)36(42)43/h4-9,11-16,18,20-22H,3,10,17,19,23H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyDEKYCEQGQSEDPN-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.96
Rot. Bonds10

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

2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155519343) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155519343
Molecular FormulaC36H34N4O3
Molecular Weight570.69 g/mol
Exact Mass570.26
IUPAC Name2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C36H34N4O3/c1-3-10-33-38-34-24(2)21-27(35(41)37-19-17-25-11-5-4-6-12-25)22-32(34)40(33)23-26-13-9-16-30-28(26)18-20-39(30)31-15-8-7-14-29(31)36(42)43/h4-9,11-16,18,20-22H,3,10,17,19,23H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyDEKYCEQGQSEDPN-UHFFFAOYSA-N
XLogP6.96
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155519343) is 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is DEKYCEQGQSEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-3-10-33-38-34-24(2)21-27(35(41)37-19-17-25-11-5-4-6-12-25)22-32(34)40(33)23-26-13-9-16-30-28(26)18-20-39(30)31-15-8-7-14-29(31)36(42)43/h4-9,11-16,18,20-22H,3,10,17,19,23H2,1-2H3,(H,37,41)(H,42,43).
What are the key properties of 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 570.69 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155519343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).