3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid

C25H22ClF2N3O5 — CID 118322399

IUPAC3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)O)cc12
InChIInChI=1S/C25H22ClF2N3O5/c1-13(32)18-11-30(20-6-5-14(25(35)36)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28/h2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36)/t16-,21+/m1/s1
InChIKeyZDGJZQPJRMENLY-IERDGZPVSA-N
MW517.92 g/mol
LogP3.59
Rot. Bonds7

About 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid

3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid (PubChem CID 118322399) has the molecular formula C25H22ClF2N3O5 and a molecular weight of 517.92 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid
PubChem CID118322399
Molecular FormulaC25H22ClF2N3O5
Molecular Weight517.92 g/mol
Exact Mass517.12
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)O)cc12
InChIInChI=1S/C25H22ClF2N3O5/c1-13(32)18-11-30(20-6-5-14(25(35)36)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28/h2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36)/t16-,21+/m1/s1
InChIKeyZDGJZQPJRMENLY-IERDGZPVSA-N
XLogP3.59
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid (CID 118322399) is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid?
The InChIKey is ZDGJZQPJRMENLY-IERDGZPVSA-N. The full InChI is InChI=1S/C25H22ClF2N3O5/c1-13(32)18-11-30(20-6-5-14(25(35)36)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28/h2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36)/t16-,21+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid?
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid has a molecular weight of 517.92 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid is sourced from PubChem (CID 118322399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).