methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate

C33H29F3N4O4 — CID 70109880

IUPACmethyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
SMILESCCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(C(=O)c2cn(C(=O)N3CCCC3)c3cccc(C(=O)OC)c23)cc1
InChIInChI=1S/C33H29F3N4O4/c1-3-28-37-25-17-22(33(34,35)36)13-14-26(25)39(28)18-20-9-11-21(12-10-20)30(41)24-19-40(32(43)38-15-4-5-16-38)27-8-6-7-23(29(24)27)31(42)44-2/h6-14,17,19H,3-5,15-16,18H2,1-2H3
InChIKeyWZMUUDZFDXBAAU-UHFFFAOYSA-N
MW602.61 g/mol
LogP6.70
Rot. Bonds6

About methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate

methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate (PubChem CID 70109880) has the molecular formula C33H29F3N4O4 and a molecular weight of 602.61 g/mol. Its IUPAC name is methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
PubChem CID70109880
Molecular FormulaC33H29F3N4O4
Molecular Weight602.61 g/mol
Exact Mass602.21
IUPAC Namemethyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
SMILESCCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(C(=O)c2cn(C(=O)N3CCCC3)c3cccc(C(=O)OC)c23)cc1
InChIInChI=1S/C33H29F3N4O4/c1-3-28-37-25-17-22(33(34,35)36)13-14-26(25)39(28)18-20-9-11-21(12-10-20)30(41)24-19-40(32(43)38-15-4-5-16-38)27-8-6-7-23(29(24)27)31(42)44-2/h6-14,17,19H,3-5,15-16,18H2,1-2H3
InChIKeyWZMUUDZFDXBAAU-UHFFFAOYSA-N
XLogP6.70
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate with MolForge

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Related Compounds

methyl 1-(2-methoxy-2-oxoethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
CID 18993191
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
CID 15546115
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
1,2-dibenzyl-5-(trifluoromethyl)benzimidazole
CID 46310965
methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 73294103
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
1-benzyl-2-methyl-5-(trifluoromethyl)benzimidazole
CID 757530
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
methyl 1-carbamoyl-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indole-4-carboxylate
CID 54187380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The IUPAC name of methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate (CID 70109880) is methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate.
What is the SMILES notation for methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The canonical SMILES for methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate is CCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(C(=O)c2cn(C(=O)N3CCCC3)c3cccc(C(=O)OC)c23)cc1.
What is the InChIKey of methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The InChIKey is WZMUUDZFDXBAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O4/c1-3-28-37-25-17-22(33(34,35)36)13-14-26(25)39(28)18-20-9-11-21(12-10-20)30(41)24-19-40(32(43)38-15-4-5-16-38)27-8-6-7-23(29(24)27)31(42)44-2/h6-14,17,19H,3-5,15-16,18H2,1-2H3.
What are the key properties of methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate has a molecular weight of 602.61 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate is sourced from PubChem (CID 70109880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).