5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid

C15H15NO3 — CID 83969413

IUPAC5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid
SMILESC#CCn1c(C(=O)O)c(C)c2cc(OCC)ccc21
InChIInChI=1S/C15H15NO3/c1-4-8-16-13-7-6-11(19-5-2)9-12(13)10(3)14(16)15(17)18/h1,6-7,9H,5,8H2,2-3H3,(H,17,18)
InChIKeyXAXAGAZGTSRDGH-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.68
Rot. Bonds4

About 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid

5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid (PubChem CID 83969413) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid
PubChem CID83969413
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid
SMILESC#CCn1c(C(=O)O)c(C)c2cc(OCC)ccc21
InChIInChI=1S/C15H15NO3/c1-4-8-16-13-7-6-11(19-5-2)9-12(13)10(3)14(16)15(17)18/h1,6-7,9H,5,8H2,2-3H3,(H,17,18)
InChIKeyXAXAGAZGTSRDGH-UHFFFAOYSA-N
XLogP2.68
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-1-ethyl-N,3-dimethyl-N-phenylindole-2-carboxamide
CID 110499074
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 110497830
5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid
CID 83969503
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497828
(5-ethoxy-1-ethyl-3-methylindol-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 110499037
methyl 1-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)piperidine-4-carboxylate
CID 110499088
5-ethoxy-1-ethyl-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)indole-2-carboxamide
CID 110503961
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
CID 110497825
5-ethoxy-1-ethyl-N-(4-ethylphenyl)-3-methylindole-2-carboxamide
CID 110502331
1-ethyl-5-hydroxy-3-methylindole-2-carboxylic acid
CID 105473665
(2,6-dimethylmorpholin-4-yl)-(5-ethoxy-1-ethyl-3-methylindol-2-yl)methanone
CID 110499054
1-ethyl-6-methoxy-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82246138

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid?
The IUPAC name of 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid (CID 83969413) is 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid.
What is the SMILES notation for 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid?
The canonical SMILES for 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid is C#CCn1c(C(=O)O)c(C)c2cc(OCC)ccc21.
What is the InChIKey of 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid?
The InChIKey is XAXAGAZGTSRDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-4-8-16-13-7-6-11(19-5-2)9-12(13)10(3)14(16)15(17)18/h1,6-7,9H,5,8H2,2-3H3,(H,17,18).
What are the key properties of 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid?
5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid is sourced from PubChem (CID 83969413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).