1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide

C23H21ClF2N4O4 — CID 89183948

IUPAC1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(F)Cc2cccc(Cl)c2)c2cc(O)ccc12
InChIInChI=1S/C23H21ClF2N4O4/c24-14-3-1-2-13(6-14)9-30(26)23(34)20-7-15(25)10-29(20)21(32)12-28-11-18(22(27)33)17-5-4-16(31)8-19(17)28/h1-6,8,11,15,20,31H,7,9-10,12H2,(H2,27,33)/t15-,20+/m1/s1
InChIKeyARBMXCAATPTJEM-QRWLVFNGSA-N
MW490.89 g/mol
LogP2.95
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide (PubChem CID 89183948) has the molecular formula C23H21ClF2N4O4 and a molecular weight of 490.89 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
PubChem CID89183948
Molecular FormulaC23H21ClF2N4O4
Molecular Weight490.89 g/mol
Exact Mass490.12
IUPAC Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(F)Cc2cccc(Cl)c2)c2cc(O)ccc12
InChIInChI=1S/C23H21ClF2N4O4/c24-14-3-1-2-13(6-14)9-30(26)23(34)20-7-15(25)10-29(20)21(32)12-28-11-18(22(27)33)17-5-4-16(31)8-19(17)28/h1-6,8,11,15,20,31H,7,9-10,12H2,(H2,27,33)/t15-,20+/m1/s1
InChIKeyARBMXCAATPTJEM-QRWLVFNGSA-N
XLogP2.95
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide (CID 89183948) is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(F)Cc2cccc(Cl)c2)c2cc(O)ccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The InChIKey is ARBMXCAATPTJEM-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H21ClF2N4O4/c24-14-3-1-2-13(6-14)9-30(26)23(34)20-7-15(25)10-29(20)21(32)12-28-11-18(22(27)33)17-5-4-16(31)8-19(17)28/h1-6,8,11,15,20,31H,7,9-10,12H2,(H2,27,33)/t15-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide has a molecular weight of 490.89 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide is sourced from PubChem (CID 89183948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).