4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

C34H34Cl2FN5O3 — CID 66754115

About 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 66754115) has the molecular formula C34H34Cl2FN5O3 and a molecular weight of 650.58 g/mol. Its IUPAC name is 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
• PubChem CID: 66754115
• Molecular Formula: C34H34Cl2FN5O3
• Molecular Weight: 650.58 g/mol
• Exact Mass: 649.20
• IUPAC Name: 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C34H34Cl2FN5O3/c1-2-38-33(45)41-14-12-40(13-15-41)32(44)34(18-22-6-4-3-5-7-22)19-30(43)42(21-23-8-11-27(36)28(37)16-23)31(34)26-20-39-29-17-24(35)9-10-25(26)29/h3-11,16-17,20,31,39H,2,12-15,18-19,21H2,1H3,(H,38,45)/t31-,34-/m1/s1
• InChIKey: RVFORUPNCQQKBU-QIKUIUABSA-N
• XLogP: 6.19
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?

The IUPAC name of 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 66754115) is 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.

What is the InChIKey of 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?

The InChIKey is RVFORUPNCQQKBU-QIKUIUABSA-N. The full InChI is InChI=1S/C34H34Cl2FN5O3/c1-2-38-33(45)41-14-12-40(13-15-41)32(44)34(18-22-6-4-3-5-7-22)19-30(43)42(21-23-8-11-27(36)28(37)16-23)31(34)26-20-39-29-17-24(35)9-10-25(26)29/h3-11,16-17,20,31,39H,2,12-15,18-19,21H2,1H3,(H,38,45)/t31-,34-/m1/s1.

What are the key properties of 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?

4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 650.58 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 66754115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).