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

C128H116Cl8F4N16O12S4 — CID 158989049

IUPAC(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-4-(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)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/4C32H29Cl2FN4O3S/c4*1-20(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/h4*2-10,15-16,18,30,36H,11-14,17,19H2,1H3/t2*30-,32+;2*30-,32-/m1010/s1
InChIKeyJPXYZBMIDDEONE-LJUWOHBSSA-N
MW2558.32 g/mol
LogP25.24
Rot. Bonds24

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

(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (PubChem CID 158989049) has the molecular formula C128H116Cl8F4N16O12S4 and a molecular weight of 2558.32 g/mol. Its IUPAC name is (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-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 Name(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
PubChem CID158989049
Molecular FormulaC128H116Cl8F4N16O12S4
Molecular Weight2558.32 g/mol
Exact Mass2552.53
IUPAC Name(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-4-(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)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/4C32H29Cl2FN4O3S/c4*1-20(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/h4*2-10,15-16,18,30,36H,11-14,17,19H2,1H3/t2*30-,32+;2*30-,32-/m1010/s1
InChIKeyJPXYZBMIDDEONE-LJUWOHBSSA-N
XLogP25.24
TPSA306.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002558.32
LogP ≤ 525.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-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 (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (CID 158989049) is (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-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 (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-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 (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-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)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CC(=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-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-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 JPXYZBMIDDEONE-LJUWOHBSSA-N. The full InChI is InChI=1S/4C32H29Cl2FN4O3S/c4*1-20(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/h4*2-10,15-16,18,30,36H,11-14,17,19H2,1H3/t2*30-,32+;2*30-,32-/m1010/s1.
What are the key properties of (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one?
(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-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 2558.32 g/mol, XLogP of 25.24, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4R,5R)-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 158989049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).