methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate

C36H38N2O2 — CID 163409030

IUPACmethyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CN(CCc1ccc(-c3ccccc3)cc1)Cc1ccccc1)cn2CC(C)C
InChIInChI=1S/C36H38N2O2/c1-27(2)23-38-26-33(34-22-32(36(39)40-3)18-19-35(34)38)25-37(24-29-10-6-4-7-11-29)21-20-28-14-16-31(17-15-28)30-12-8-5-9-13-30/h4-19,22,26-27H,20-21,23-25H2,1-3H3
InChIKeyZFQRGEMWCNRJRB-UHFFFAOYSA-N
MW530.71 g/mol
LogP8.00
Rot. Bonds11

About methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate

methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate (PubChem CID 163409030) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate
PubChem CID163409030
Molecular FormulaC36H38N2O2
Molecular Weight530.71 g/mol
Exact Mass530.29
IUPAC Namemethyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CN(CCc1ccc(-c3ccccc3)cc1)Cc1ccccc1)cn2CC(C)C
InChIInChI=1S/C36H38N2O2/c1-27(2)23-38-26-33(34-22-32(36(39)40-3)18-19-35(34)38)25-37(24-29-10-6-4-7-11-29)21-20-28-14-16-31(17-15-28)30-12-8-5-9-13-30/h4-19,22,26-27H,20-21,23-25H2,1-3H3
InChIKeyZFQRGEMWCNRJRB-UHFFFAOYSA-N
XLogP8.00
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate?
The IUPAC name of methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate (CID 163409030) is methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate.
What is the SMILES notation for methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate?
The canonical SMILES for methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(CN(CCc1ccc(-c3ccccc3)cc1)Cc1ccccc1)cn2CC(C)C.
What is the InChIKey of methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate?
The InChIKey is ZFQRGEMWCNRJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O2/c1-27(2)23-38-26-33(34-22-32(36(39)40-3)18-19-35(34)38)25-37(24-29-10-6-4-7-11-29)21-20-28-14-16-31(17-15-28)30-12-8-5-9-13-30/h4-19,22,26-27H,20-21,23-25H2,1-3H3.
What are the key properties of methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate?
methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate has a molecular weight of 530.71 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[benzyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-1-(2-methylpropyl)indole-5-carboxylate is sourced from PubChem (CID 163409030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).