2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid

C29H30N4O3 — CID 67722487

IUPAC2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
SMILESCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C29H30N4O3/c1-3-9-26-31-23-14-12-21(30-29(36)32-16-7-8-17-32)18-25(23)33(26)24-15-13-22(20-10-5-4-6-11-20)27(19(24)2)28(34)35/h4-6,10-15,18H,3,7-9,16-17H2,1-2H3,(H,30,36)(H,34,35)
InChIKeyOTINXBNYVOOOLM-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.28
Rot. Bonds6

About 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid

2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid (PubChem CID 67722487) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
PubChem CID67722487
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
SMILESCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C29H30N4O3/c1-3-9-26-31-23-14-12-21(30-29(36)32-16-7-8-17-32)18-25(23)33(26)24-15-13-22(20-10-5-4-6-11-20)27(19(24)2)28(34)35/h4-6,10-15,18H,3,7-9,16-17H2,1-2H3,(H,30,36)(H,34,35)
InChIKeyOTINXBNYVOOOLM-UHFFFAOYSA-N
XLogP6.28
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid?
The IUPAC name of 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid (CID 67722487) is 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid?
The canonical SMILES for 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid is CCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C.
What is the InChIKey of 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid?
The InChIKey is OTINXBNYVOOOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-9-26-31-23-14-12-21(30-29(36)32-16-7-8-17-32)18-25(23)33(26)24-15-13-22(20-10-5-4-6-11-20)27(19(24)2)28(34)35/h4-6,10-15,18H,3,7-9,16-17H2,1-2H3,(H,30,36)(H,34,35).
What are the key properties of 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid?
2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid has a molecular weight of 482.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 67722487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).