methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate

C31H28N4O4 — CID 10506156

IUPACmethyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccccc43)cc1)cn2C(=O)N1CCCC1
InChIInChI=1S/C31H28N4O4/c1-20-32-25-9-3-4-10-26(25)34(20)18-21-12-14-22(15-13-21)29(36)24-19-35(31(38)33-16-5-6-17-33)27-11-7-8-23(28(24)27)30(37)39-2/h3-4,7-15,19H,5-6,16-18H2,1-2H3
InChIKeyHWHDWKHODJSTCQ-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.43
Rot. Bonds5

About methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate

methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate (PubChem CID 10506156) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
PubChem CID10506156
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Namemethyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccccc43)cc1)cn2C(=O)N1CCCC1
InChIInChI=1S/C31H28N4O4/c1-20-32-25-9-3-4-10-26(25)34(20)18-21-12-14-22(15-13-21)29(36)24-19-35(31(38)33-16-5-6-17-33)27-11-7-8-23(28(24)27)30(37)39-2/h3-4,7-15,19H,5-6,16-18H2,1-2H3
InChIKeyHWHDWKHODJSTCQ-UHFFFAOYSA-N
XLogP5.43
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The IUPAC name of methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate (CID 10506156) is methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate.
What is the SMILES notation for methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The canonical SMILES for methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccccc43)cc1)cn2C(=O)N1CCCC1.
What is the InChIKey of methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The InChIKey is HWHDWKHODJSTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-20-32-25-9-3-4-10-26(25)34(20)18-21-12-14-22(15-13-21)29(36)24-19-35(31(38)33-16-5-6-17-33)27-11-7-8-23(28(24)27)30(37)39-2/h3-4,7-15,19H,5-6,16-18H2,1-2H3.
What are the key properties of methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate is sourced from PubChem (CID 10506156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).