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

C33H31Cl2FN4O3S — CID 59249698

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

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (PubChem CID 59249698) has the molecular formula C33H31Cl2FN4O3S and a molecular weight of 653.61 g/mol. Its IUPAC name is 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
• PubChem CID: 59249698
• Molecular Formula: C33H31Cl2FN4O3S
• Molecular Weight: 653.61 g/mol
• Exact Mass: 652.15
• IUPAC Name: 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
• SMILES: CC(=O)N1CCCN(C(=O)C2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C33H31Cl2FN4O3S/c1-21(41)38-12-5-13-39(15-14-38)32(43)33(44-24-6-3-2-4-7-24)18-30(42)40(20-22-8-11-27(35)28(36)16-22)31(33)26-19-37-29-17-23(34)9-10-25(26)29/h2-4,6-11,16-17,19,31,37H,5,12-15,18,20H2,1H3
• InChIKey: JXKRZPWHOLGRHY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (CID 59249698) is 4-(4-acetyl-1,4-diazepane-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 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one?

The canonical SMILES for 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one is CC(=O)N1CCCN(C(=O)C2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1.

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

The InChIKey is JXKRZPWHOLGRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2FN4O3S/c1-21(41)38-12-5-13-39(15-14-38)32(43)33(44-24-6-3-2-4-7-24)18-30(42)40(20-22-8-11-27(35)28(36)16-22)31(33)26-19-37-29-17-23(34)9-10-25(26)29/h2-4,6-11,16-17,19,31,37H,5,12-15,18,20H2,1H3.

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

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one has a molecular weight of 653.61 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 59249698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).