3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid

C25H26N2O4 — CID 90883740

IUPAC3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid
SMILESCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2Cc2c[nH]c3cc(C(=O)O)ccc23)c1
InChIInChI=1S/C25H26N2O4/c1-16-3-2-4-17(11-16)12-21(28)8-6-20-7-10-24(29)27(20)15-19-14-26-23-13-18(25(30)31)5-9-22(19)23/h2-6,8-9,11,13-14,20-21,26,28H,7,10,12,15H2,1H3,(H,30,31)/t20-,21+/m0/s1
InChIKeyKPQOMOOVALVQAX-LEWJYISDSA-N
MW418.49 g/mol
LogP3.83
Rot. Bonds7

About 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid

3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid (PubChem CID 90883740) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid
PubChem CID90883740
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid
SMILESCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2Cc2c[nH]c3cc(C(=O)O)ccc23)c1
InChIInChI=1S/C25H26N2O4/c1-16-3-2-4-17(11-16)12-21(28)8-6-20-7-10-24(29)27(20)15-19-14-26-23-13-18(25(30)31)5-9-22(19)23/h2-6,8-9,11,13-14,20-21,26,28H,7,10,12,15H2,1H3,(H,30,31)/t20-,21+/m0/s1
InChIKeyKPQOMOOVALVQAX-LEWJYISDSA-N
XLogP3.83
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 69340543
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one
CID 91423369
4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 90847059
(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 91205705
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10114921
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10183380

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid (CID 90883740) is 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid is Cc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2Cc2c[nH]c3cc(C(=O)O)ccc23)c1.
What is the InChIKey of 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid?
The InChIKey is KPQOMOOVALVQAX-LEWJYISDSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-3-2-4-17(11-16)12-21(28)8-6-20-7-10-24(29)27(20)15-19-14-26-23-13-18(25(30)31)5-9-22(19)23/h2-6,8-9,11,13-14,20-21,26,28H,7,10,12,15H2,1H3,(H,30,31)/t20-,21+/m0/s1.
What are the key properties of 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid?
3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 90883740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).