(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid

C21H19N3O5 — CID 143257723

IUPAC(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)O)C(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C21H19N3O5/c1-29-18-5-3-2-4-14(18)21(24-11-13(25)9-17(24)19(26)27)15-8-12(10-22)6-7-16(15)23-20(21)28/h2-8,13,17,25H,9,11H2,1H3,(H,23,28)(H,26,27)/t13-,17+,21?/m1/s1
InChIKeyAYQUTPKLFKGDSQ-IAYPABFCSA-N
MW393.40 g/mol
LogP1.28
Rot. Bonds4

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

(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 143257723) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID143257723
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)O)C(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C21H19N3O5/c1-29-18-5-3-2-4-14(18)21(24-11-13(25)9-17(24)19(26)27)15-8-12(10-22)6-7-16(15)23-20(21)28/h2-8,13,17,25H,9,11H2,1H3,(H,23,28)(H,26,27)/t13-,17+,21?/m1/s1
InChIKeyAYQUTPKLFKGDSQ-IAYPABFCSA-N
XLogP1.28
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 143257723) is (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid is COc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)O)C(=O)Nc2ccc(C#N)cc21.
What is the InChIKey of (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is AYQUTPKLFKGDSQ-IAYPABFCSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-29-18-5-3-2-4-14(18)21(24-11-13(25)9-17(24)19(26)27)15-8-12(10-22)6-7-16(15)23-20(21)28/h2-8,13,17,25H,9,11H2,1H3,(H,23,28)(H,26,27)/t13-,17+,21?/m1/s1.
What are the key properties of (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143257723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).