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

C29H30N4O3 — CID 67722493

IUPAC2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C29H30N4O3/c1-3-9-27-31-24-15-14-20(30-29(36)32-16-6-7-17-32)18-26(24)33(27)25-13-8-12-21(19(25)2)22-10-4-5-11-23(22)28(34)35/h4-5,8,10-15,18H,3,6-7,9,16-17H2,1-2H3,(H,30,36)(H,34,35)
InChIKeyKBYZKPFTQXGILB-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.28
Rot. Bonds6

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

2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid (PubChem CID 67722493) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
PubChem CID67722493
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C29H30N4O3/c1-3-9-27-31-24-15-14-20(30-29(36)32-16-6-7-17-32)18-26(24)33(27)25-13-8-12-21(19(25)2)22-10-4-5-11-23(22)28(34)35/h4-5,8,10-15,18H,3,6-7,9,16-17H2,1-2H3,(H,30,36)(H,34,35)
InChIKeyKBYZKPFTQXGILB-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-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid?
The IUPAC name of 2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid (CID 67722493) is 2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid is CCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid?
The InChIKey is KBYZKPFTQXGILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-9-27-31-24-15-14-20(30-29(36)32-16-6-7-17-32)18-26(24)33(27)25-13-8-12-21(19(25)2)22-10-4-5-11-23(22)28(34)35/h4-5,8,10-15,18H,3,6-7,9,16-17H2,1-2H3,(H,30,36)(H,34,35).
What are the key properties of 2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid?
2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]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-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid is sourced from PubChem (CID 67722493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).