methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate

C40H42N4O2 — CID 18438188

IUPACmethyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2C)nc(-c2ccc(C)cc2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C40H42N4O2/c1-5-6-23-44-37(38(32-16-11-28(2)12-17-32)42-39(44)35-10-8-7-9-29(35)3)27-43(25-30-13-18-33(19-14-30)40(45)46-4)26-31-15-20-36-34(24-31)21-22-41-36/h7-22,24,41H,5-6,23,25-27H2,1-4H3
InChIKeyTYVPKTPEUJIQNR-UHFFFAOYSA-N
MW610.80 g/mol
LogP9.10
Rot. Bonds12

About methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate

methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate (PubChem CID 18438188) has the molecular formula C40H42N4O2 and a molecular weight of 610.80 g/mol. Its IUPAC name is methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate
PubChem CID18438188
Molecular FormulaC40H42N4O2
Molecular Weight610.80 g/mol
Exact Mass610.33
IUPAC Namemethyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2C)nc(-c2ccc(C)cc2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C40H42N4O2/c1-5-6-23-44-37(38(32-16-11-28(2)12-17-32)42-39(44)35-10-8-7-9-29(35)3)27-43(25-30-13-18-33(19-14-30)40(45)46-4)26-31-15-20-36-34(24-31)21-22-41-36/h7-22,24,41H,5-6,23,25-27H2,1-4H3
InChIKeyTYVPKTPEUJIQNR-UHFFFAOYSA-N
XLogP9.10
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate (CID 18438188) is methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate is CCCCn1c(-c2ccccc2C)nc(-c2ccc(C)cc2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2[nH]ccc2c1.
What is the InChIKey of methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate?
The InChIKey is TYVPKTPEUJIQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O2/c1-5-6-23-44-37(38(32-16-11-28(2)12-17-32)42-39(44)35-10-8-7-9-29(35)3)27-43(25-30-13-18-33(19-14-30)40(45)46-4)26-31-15-20-36-34(24-31)21-22-41-36/h7-22,24,41H,5-6,23,25-27H2,1-4H3.
What are the key properties of methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate?
methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate has a molecular weight of 610.80 g/mol, XLogP of 9.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 18438188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).