4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide

C34H34Cl2FN5O3S — CID 91017327

About 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide

4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 91017327) has the molecular formula C34H34Cl2FN5O3S and a molecular weight of 682.65 g/mol. Its IUPAC name is 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide
• PubChem CID: 91017327
• Molecular Formula: C34H34Cl2FN5O3S
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.17
• IUPAC Name: 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(C(=O)CC2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C34H34Cl2FN5O3S/c1-2-38-33(45)41-14-12-40(13-15-41)30(43)18-34(46-24-6-4-3-5-7-24)19-31(44)42(21-22-8-11-27(36)28(37)16-22)32(34)26-20-39-29-17-23(35)9-10-25(26)29/h3-11,16-17,20,32,39H,2,12-15,18-19,21H2,1H3,(H,38,45)
• InChIKey: BXENZRVHUFEPLI-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide?

The IUPAC name of 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide (CID 91017327) is 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)CC2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1.

What is the InChIKey of 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide?

The InChIKey is BXENZRVHUFEPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2FN5O3S/c1-2-38-33(45)41-14-12-40(13-15-41)30(43)18-34(46-24-6-4-3-5-7-24)19-31(44)42(21-22-8-11-27(36)28(37)16-22)32(34)26-20-39-29-17-23(35)9-10-25(26)29/h3-11,16-17,20,32,39H,2,12-15,18-19,21H2,1H3,(H,38,45).

What are the key properties of 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide?

4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 682.65 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 91017327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).