6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide

C21H18ClFN4O4 — CID 71815829

IUPAC6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
SMILESNC(=O)c1cc2ccc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc2[nH]1
InChIInChI=1S/C21H18ClFN4O4/c22-13-5-11(6-14(23)8-13)10-25-19(29)21(31)3-4-27(20(21)30)15-2-1-12-7-17(18(24)28)26-16(12)9-15/h1-2,5-9,26,31H,3-4,10H2,(H2,24,28)(H,25,29)/t21-/m0/s1
InChIKeyWGXKQVAMSFISQH-NRFANRHFSA-N
MW444.85 g/mol
LogP1.84
Rot. Bonds5

About 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide

6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide (PubChem CID 71815829) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
PubChem CID71815829
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Name6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
SMILESNC(=O)c1cc2ccc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc2[nH]1
InChIInChI=1S/C21H18ClFN4O4/c22-13-5-11(6-14(23)8-13)10-25-19(29)21(31)3-4-27(20(21)30)15-2-1-12-7-17(18(24)28)26-16(12)9-15/h1-2,5-9,26,31H,3-4,10H2,(H2,24,28)(H,25,29)/t21-/m0/s1
InChIKeyWGXKQVAMSFISQH-NRFANRHFSA-N
XLogP1.84
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6451325
CP-320626
CID 444746
CP-91149
CID 9843900
AHPBA 39a
CID 473136
5-chloro-N-[(2S)-3-(2-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 9803497
5-Chloro-N-{2-[(2-hydroxyethyl)phenylamino]-2-oxoethyl}-1H-indole-2-carboxamide
CID 10237241
5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-ethyl-1H-indole-2-carboxamide
CID 89855793
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-methyl-1H-indol-5-yl)-2-oxopyrrolidine-3-carboxamide
CID 89855860
N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 130307835
US10266491, Example 182
CID 130362458
5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 10596277
N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxamide
CID 44389141

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide (CID 71815829) is 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide is NC(=O)c1cc2ccc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc2[nH]1.
What is the InChIKey of 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide?
The InChIKey is WGXKQVAMSFISQH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c22-13-5-11(6-14(23)8-13)10-25-19(29)21(31)3-4-27(20(21)30)15-2-1-12-7-17(18(24)28)26-16(12)9-15/h1-2,5-9,26,31H,3-4,10H2,(H2,24,28)(H,25,29)/t21-/m0/s1.
What are the key properties of 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide?
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide has a molecular weight of 444.85 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71815829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).