4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole

C35H31N9 — CID 127053316

IUPAC4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C35H31N9/c1-4-10-32-37-33-22(2)19-24(35-36-27-13-6-8-15-30(27)42(35)3)20-31(33)44(32)21-23-11-9-16-28-25(23)17-18-43(28)29-14-7-5-12-26(29)34-38-40-41-39-34/h5-9,11-20H,4,10,21H2,1-3H3,(H,38,39,40,41)
InChIKeyCOHLLTPVEPFLGL-UHFFFAOYSA-N
MW577.70 g/mol
LogP7.02
Rot. Bonds7

About 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole

4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole (PubChem CID 127053316) has the molecular formula C35H31N9 and a molecular weight of 577.70 g/mol. Its IUPAC name is 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole.

Molecular Properties

Compound Name4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole
PubChem CID127053316
Molecular FormulaC35H31N9
Molecular Weight577.70 g/mol
Exact Mass577.27
IUPAC Name4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C35H31N9/c1-4-10-32-37-33-22(2)19-24(35-36-27-13-6-8-15-30(27)42(35)3)20-31(33)44(32)21-23-11-9-16-28-25(23)17-18-43(28)29-14-7-5-12-26(29)34-38-40-41-39-34/h5-9,11-20H,4,10,21H2,1-3H3,(H,38,39,40,41)
InChIKeyCOHLLTPVEPFLGL-UHFFFAOYSA-N
XLogP7.02
TPSA95.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole?
The IUPAC name of 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole (CID 127053316) is 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole.
What is the SMILES notation for 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole?
The canonical SMILES for 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole?
The InChIKey is COHLLTPVEPFLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N9/c1-4-10-32-37-33-22(2)19-24(35-36-27-13-6-8-15-30(27)42(35)3)20-31(33)44(32)21-23-11-9-16-28-25(23)17-18-43(28)29-14-7-5-12-26(29)34-38-40-41-39-34/h5-9,11-20H,4,10,21H2,1-3H3,(H,38,39,40,41).
What are the key properties of 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole?
4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole has a molecular weight of 577.70 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole is sourced from PubChem (CID 127053316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).