(2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid

C20H18ClFN2O4 — CID 69299092

IUPAC(2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1C1(N2C[C@@H](F)C[C@H]2C(=O)O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H18ClFN2O4/c1-28-17-5-3-2-4-13(17)20(24-10-12(22)9-16(24)18(25)26)14-8-11(21)6-7-15(14)23-19(20)27/h2-8,12,16H,9-10H2,1H3,(H,23,27)(H,25,26)/t12-,16-,20?/m0/s1
InChIKeyYBLBPTWLGRZVOS-NGXDJNPKSA-N
MW404.83 g/mol
LogP3.04
Rot. Bonds4

About (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 69299092) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID69299092
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name(2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1C1(N2C[C@@H](F)C[C@H]2C(=O)O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H18ClFN2O4/c1-28-17-5-3-2-4-13(17)20(24-10-12(22)9-16(24)18(25)26)14-8-11(21)6-7-15(14)23-19(20)27/h2-8,12,16H,9-10H2,1H3,(H,23,27)(H,25,26)/t12-,16-,20?/m0/s1
InChIKeyYBLBPTWLGRZVOS-NGXDJNPKSA-N
XLogP3.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid (CID 69299092) is (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid is COc1ccccc1C1(N2C[C@@H](F)C[C@H]2C(=O)O)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is YBLBPTWLGRZVOS-NGXDJNPKSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c1-28-17-5-3-2-4-13(17)20(24-10-12(22)9-16(24)18(25)26)14-8-11(21)6-7-15(14)23-19(20)27/h2-8,12,16H,9-10H2,1H3,(H,23,27)(H,25,26)/t12-,16-,20?/m0/s1.
What are the key properties of (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 404.83 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69299092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).