2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid

C19H17NO4 — CID 129234967

IUPAC2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C19H17NO4/c1-24-13-6-4-5-12(9-13)18(21)10-15(19(22)23)16-11-20-17-8-3-2-7-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)
InChIKeyMCYZDYSZVITWBO-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.62
Rot. Bonds6

About 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid

2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 129234967) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
PubChem CID129234967
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C19H17NO4/c1-24-13-6-4-5-12(9-13)18(21)10-15(19(22)23)16-11-20-17-8-3-2-7-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)
InChIKeyMCYZDYSZVITWBO-UHFFFAOYSA-N
XLogP3.62
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 102170720
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
2-(1H-indol-3-yl)butanedioic acid
CID 588708
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one
CID 126715490
[2-(3-methoxyphenyl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 27535148
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
CID 35126814
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid
CID 139328118
(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid
CID 101052377
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid (CID 129234967) is 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid is COc1cccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is MCYZDYSZVITWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-24-13-6-4-5-12(9-13)18(21)10-15(19(22)23)16-11-20-17-8-3-2-7-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23).
What are the key properties of 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid?
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 129234967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).