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

C35H31N5O2 — CID 46927844

IUPAC2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C35H31N5O2/c1-4-10-32-37-33-22(2)19-24(34-36-27-13-6-8-15-30(27)38(34)3)20-31(33)40(32)21-23-11-9-16-28-25(23)17-18-39(28)29-14-7-5-12-26(29)35(41)42/h5-9,11-20H,4,10,21H2,1-3H3,(H,41,42)
InChIKeyPBHMJPZSCIQHIX-UHFFFAOYSA-N
MW553.67 g/mol
LogP7.54
Rot. Bonds7

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

2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 46927844) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID46927844
Molecular FormulaC35H31N5O2
Molecular Weight553.67 g/mol
Exact Mass553.25
IUPAC Name2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C35H31N5O2/c1-4-10-32-37-33-22(2)19-24(34-36-27-13-6-8-15-30(27)38(34)3)20-31(33)40(32)21-23-11-9-16-28-25(23)17-18-39(28)29-14-7-5-12-26(29)35(41)42/h5-9,11-20H,4,10,21H2,1-3H3,(H,41,42)
InChIKeyPBHMJPZSCIQHIX-UHFFFAOYSA-N
XLogP7.54
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 46927844) is 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is PBHMJPZSCIQHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2/c1-4-10-32-37-33-22(2)19-24(34-36-27-13-6-8-15-30(27)38(34)3)20-31(33)40(32)21-23-11-9-16-28-25(23)17-18-39(28)29-14-7-5-12-26(29)35(41)42/h5-9,11-20H,4,10,21H2,1-3H3,(H,41,42).
What are the key properties of 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 553.67 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 46927844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).