[1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate

C34H34BrClN4O4 — CID 91447278

About [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate

[1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate (PubChem CID 91447278) has the molecular formula C34H34BrClN4O4 and a molecular weight of 678.03 g/mol. Its IUPAC name is [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate
• PubChem CID: 91447278
• Molecular Formula: C34H34BrClN4O4
• Molecular Weight: 678.03 g/mol
• Exact Mass: 676.15
• IUPAC Name: [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate
• SMILES: CNC(=O)OC1CCN(C(=O)C2(Cc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)C1
• InChI: InChI=1S/C34H34BrClN4O4/c1-21-3-5-22(6-4-21)16-34(32(42)39-14-13-26(20-39)44-33(43)37-2)17-30(41)40(19-23-7-9-24(35)10-8-23)31(34)28-18-38-29-15-25(36)11-12-27(28)29/h3-12,15,18,26,31,38H,13-14,16-17,19-20H2,1-2H3,(H,37,43)
• InChIKey: LLGMJPNWKVUYBD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.03
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate?

The IUPAC name of [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate (CID 91447278) is [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate.

What is the SMILES notation for [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate?

The canonical SMILES for [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate is CNC(=O)OC1CCN(C(=O)C2(Cc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)C1.

What is the InChIKey of [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate?

The InChIKey is LLGMJPNWKVUYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrClN4O4/c1-21-3-5-22(6-4-21)16-34(32(42)39-14-13-26(20-39)44-33(43)37-2)17-30(41)40(19-23-7-9-24(35)10-8-23)31(34)28-18-38-29-15-25(36)11-12-27(28)29/h3-12,15,18,26,31,38H,13-14,16-17,19-20H2,1-2H3,(H,37,43).

What are the key properties of [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate?

[1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate has a molecular weight of 678.03 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate is sourced from PubChem (CID 91447278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).