1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid

C15H19NO4 — CID 106453920

IUPAC1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid
SMILESCC(C)COCCN1C(=O)Cc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19NO4/c1-10(2)9-20-6-5-16-13-7-12(15(18)19)4-3-11(13)8-14(16)17/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyMGODOEIYAMSPEB-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.95
Rot. Bonds6

About 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid

1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid (PubChem CID 106453920) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid
PubChem CID106453920
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid
SMILESCC(C)COCCN1C(=O)Cc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19NO4/c1-10(2)9-20-6-5-16-13-7-12(15(18)19)4-3-11(13)8-14(16)17/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyMGODOEIYAMSPEB-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-6-carboxylic acid
CID 14624055
4-Methyl-3-(2-oxoazetidin-1-yl)benzoic acid
CID 13400034
Methyl 3-[bis(2-hydroxyethyl)amino]-4-methylbenzoate
CID 337779
4-Methyl-3-(2-oxopyrrolidin-1-yl)benzoic acid
CID 4413989
Methyl 3-(5-hexyl-2-oxooxazolidin-3-yl)benzoate
CID 44155989
2-Oxo-1,3-dihydroindole-6-carboxylic acid
CID 7213323
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylbenzoic acid
CID 734887
4-Methyl-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1088695
3-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 15695118
4-Methyl-3-(4-morpholinyl)benzoic acid
CID 7148430
1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-6-carboxylic acid
CID 18354849

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid (CID 106453920) is 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid is CC(C)COCCN1C(=O)Cc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid?
The InChIKey is MGODOEIYAMSPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)9-20-6-5-16-13-7-12(15(18)19)4-3-11(13)8-14(16)17/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid?
1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid is sourced from PubChem (CID 106453920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).