2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid

C14H15NO4 — CID 21191839

IUPAC2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
SMILESCCOC(=O)c1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIInChI=1S/C14H15NO4/c1-3-19-14(18)9-4-5-12-11(6-9)10(7-13(16)17)8(2)15-12/h4-6,15H,3,7H2,1-2H3,(H,16,17)
InChIKeyRUWFFMWXRYGBAL-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.28
Rot. Bonds4

About 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid

2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid (PubChem CID 21191839) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
PubChem CID21191839
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
SMILESCCOC(=O)c1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIInChI=1S/C14H15NO4/c1-3-19-14(18)9-4-5-12-11(6-9)10(7-13(16)17)8(2)15-12/h4-6,15H,3,7H2,1-2H3,(H,16,17)
InChIKeyRUWFFMWXRYGBAL-UHFFFAOYSA-N
XLogP2.28
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
CID 57004484
2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 22490524
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 3-[[benzyl(methyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 1190137
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
diethyl 6-propyl-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
CID 22025388
4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
CID 58172092
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 4569449

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid (CID 21191839) is 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid is CCOC(=O)c1ccc2[nH]c(C)c(CC(=O)O)c2c1.
What is the InChIKey of 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid?
The InChIKey is RUWFFMWXRYGBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-19-14(18)9-4-5-12-11(6-9)10(7-13(16)17)8(2)15-12/h4-6,15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid?
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid has a molecular weight of 261.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 21191839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).