(4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one

C34H34Cl2FN5O4S — CID 59249713

About (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one

(4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (PubChem CID 59249713) has the molecular formula C34H34Cl2FN5O4S and a molecular weight of 698.65 g/mol. Its IUPAC name is (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
• PubChem CID: 59249713
• Molecular Formula: C34H34Cl2FN5O4S
• Molecular Weight: 698.65 g/mol
• Exact Mass: 697.17
• IUPAC Name: (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
• SMILES: NCCOCC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C34H34Cl2FN5O4S/c35-23-7-8-25-26(19-39-29(25)17-23)32-34(47-24-4-2-1-3-5-24,18-30(43)42(32)20-22-6-9-27(36)28(37)16-22)33(45)41-13-11-40(12-14-41)31(44)21-46-15-10-38/h1-9,16-17,19,32,39H,10-15,18,20-21,38H2/t32-,34-/m0/s1
• InChIKey: NLYUIYHXILGPNF-TWJUONSBSA-N
• XLogP: 5.26
• TPSA: 111.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.65
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one?

The IUPAC name of (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (CID 59249713) is (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one.

What is the SMILES notation for (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one?

The canonical SMILES for (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one is NCCOCC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.

What is the InChIKey of (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one?

The InChIKey is NLYUIYHXILGPNF-TWJUONSBSA-N. The full InChI is InChI=1S/C34H34Cl2FN5O4S/c35-23-7-8-25-26(19-39-29(25)17-23)32-34(47-24-4-2-1-3-5-24,18-30(43)42(32)20-22-6-9-27(36)28(37)16-22)33(45)41-13-11-40(12-14-41)31(44)21-46-15-10-38/h1-9,16-17,19,32,39H,10-15,18,20-21,38H2/t32-,34-/m0/s1.

What are the key properties of (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one?

(4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one has a molecular weight of 698.65 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[4-[2-(2-aminoethoxy)acetyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 59249713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).