(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one

C26H26ClFN4O4 — CID 148585983

IUPAC(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one
SMILESO=C(c1cc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1)N1CCNCC1
InChIInChI=1S/C26H26ClFN4O4/c27-18-11-16(12-19(28)15-18)1-4-23(33)26(36)5-8-32(25(26)35)20-2-3-21-17(13-20)14-22(30-21)24(34)31-9-6-29-7-10-31/h2-3,11-15,29-30,36H,1,4-10H2/t26-/m0/s1
InChIKeyMZRXSOMTWPHCQG-SANMLTNESA-N
MW512.97 g/mol
LogP2.68
Rot. Bonds6

About (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one

(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one (PubChem CID 148585983) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one
PubChem CID148585983
Molecular FormulaC26H26ClFN4O4
Molecular Weight512.97 g/mol
Exact Mass512.16
IUPAC Name(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one
SMILESO=C(c1cc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1)N1CCNCC1
InChIInChI=1S/C26H26ClFN4O4/c27-18-11-16(12-19(28)15-18)1-4-23(33)26(36)5-8-32(25(26)35)20-2-3-21-17(13-20)14-22(30-21)24(34)31-9-6-29-7-10-31/h2-3,11-15,29-30,36H,1,4-10H2/t26-/m0/s1
InChIKeyMZRXSOMTWPHCQG-SANMLTNESA-N
XLogP2.68
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one
CID 152859975
(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one
CID 160811561
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 71815829
2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide
CID 161415625
N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide
CID 155020282
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one
CID 158673091
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide
CID 158543454
4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one
CID 158648037
(3R)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-(1H-indol-5-yl)-2-oxopyrrolidine-3-carboxamide
CID 155461948
6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 152902523
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304871

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one (CID 148585983) is (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one is O=C(c1cc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1)N1CCNCC1.
What is the InChIKey of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one?
The InChIKey is MZRXSOMTWPHCQG-SANMLTNESA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c27-18-11-16(12-19(28)15-18)1-4-23(33)26(36)5-8-32(25(26)35)20-2-3-21-17(13-20)14-22(30-21)24(34)31-9-6-29-7-10-31/h2-3,11-15,29-30,36H,1,4-10H2/t26-/m0/s1.
What are the key properties of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one?
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one has a molecular weight of 512.97 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 148585983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).