3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid

C14H15NO4 — CID 163856217

IUPAC3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
SMILESCOC(=O)CCc1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C14H15NO4/c1-15-11-6-4-3-5-9(11)10(13(15)14(17)18)7-8-12(16)19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyOYNGJVDYPVRQPL-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.98
Rot. Bonds4

About 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid

3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid (PubChem CID 163856217) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
PubChem CID163856217
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
SMILESCOC(=O)CCc1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C14H15NO4/c1-15-11-6-4-3-5-9(11)10(13(15)14(17)18)7-8-12(16)19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyOYNGJVDYPVRQPL-UHFFFAOYSA-N
XLogP1.98
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate
CID 83985873
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 22330748
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 126458345
3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 4661483
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 2-(1,4-dimethyl-2-oxoquinolin-3-yl)acetate
CID 13405582
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 22333964
methyl 3-[(1-methylindazole-3-carbonyl)amino]propanoate
CID 103121172

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid (CID 163856217) is 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid is COC(=O)CCc1c(C(=O)O)n(C)c2ccccc12.
What is the InChIKey of 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid?
The InChIKey is OYNGJVDYPVRQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-15-11-6-4-3-5-9(11)10(13(15)14(17)18)7-8-12(16)19-2/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid?
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 163856217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).