2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C35H31N5O2 — CID 127053313

IUPAC2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C35H31N5O2/c1-4-9-32-37-33-22(2)18-25(34-36-27-11-6-8-13-30(27)38(34)3)20-31(33)40(32)21-23-14-15-28-24(19-23)16-17-39(28)29-12-7-5-10-26(29)35(41)42/h5-8,10-20H,4,9,21H2,1-3H3,(H,41,42)
InChIKeyITIIEJNCTBMULV-UHFFFAOYSA-N
MW553.67 g/mol
LogP7.54
Rot. Bonds7

About 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 127053313) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID127053313
Molecular FormulaC35H31N5O2
Molecular Weight553.67 g/mol
Exact Mass553.25
IUPAC Name2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C35H31N5O2/c1-4-9-32-37-33-22(2)18-25(34-36-27-11-6-8-13-30(27)38(34)3)20-31(33)40(32)21-23-14-15-28-24(19-23)16-17-39(28)29-12-7-5-10-26(29)35(41)42/h5-8,10-20H,4,9,21H2,1-3H3,(H,41,42)
InChIKeyITIIEJNCTBMULV-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 127053313) is 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is ITIIEJNCTBMULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2/c1-4-9-32-37-33-22(2)18-25(34-36-27-11-6-8-13-30(27)38(34)3)20-31(33)40(32)21-23-14-15-28-24(19-23)16-17-39(28)29-12-7-5-10-26(29)35(41)42/h5-8,10-20H,4,9,21H2,1-3H3,(H,41,42).
What are the key properties of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[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-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).