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

C32H29Cl2FN4O3S — CID 59249831

IUPAC4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)C2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H29Cl2FN4O3S/c1-20(40)37-11-13-38(14-12-37)31(42)32(43-23-5-3-2-4-6-23)17-29(41)39(19-21-7-10-26(34)27(35)15-21)30(32)25-18-36-28-16-22(33)8-9-24(25)28/h2-10,15-16,18,30,36H,11-14,17,19H2,1H3
InChIKeyZHEZCPHOUGETKD-UHFFFAOYSA-N
MW639.58 g/mol
LogP6.31
Rot. Bonds6

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

4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (PubChem CID 59249831) has the molecular formula C32H29Cl2FN4O3S and a molecular weight of 639.58 g/mol. Its IUPAC name is 4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
PubChem CID59249831
Molecular FormulaC32H29Cl2FN4O3S
Molecular Weight639.58 g/mol
Exact Mass638.13
IUPAC Name4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)C2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H29Cl2FN4O3S/c1-20(40)37-11-13-38(14-12-37)31(42)32(43-23-5-3-2-4-6-23)17-29(41)39(19-21-7-10-26(34)27(35)15-21)30(32)25-18-36-28-16-22(33)8-9-24(25)28/h2-10,15-16,18,30,36H,11-14,17,19H2,1H3
InChIKeyZHEZCPHOUGETKD-UHFFFAOYSA-N
XLogP6.31
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.58
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazine-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-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (CID 59249831) is 4-(4-acetylpiperazine-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-acetylpiperazine-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-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one is CC(=O)N1CCN(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-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one?
The InChIKey is ZHEZCPHOUGETKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O3S/c1-20(40)37-11-13-38(14-12-37)31(42)32(43-23-5-3-2-4-6-23)17-29(41)39(19-21-7-10-26(34)27(35)15-21)30(32)25-18-36-28-16-22(33)8-9-24(25)28/h2-10,15-16,18,30,36H,11-14,17,19H2,1H3.
What are the key properties of 4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one?
4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one has a molecular weight of 639.58 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 59249831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).