2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid

C19H24N2O3 — CID 67243320

IUPAC2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid
SMILESCCc1c(C(=O)C(=O)O)c2ccccc2n1CCN1CCCCC1
InChIInChI=1S/C19H24N2O3/c1-2-15-17(18(22)19(23)24)14-8-4-5-9-16(14)21(15)13-12-20-10-6-3-7-11-20/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,23,24)
InChIKeyMXAFTOGTKSLOBL-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.96
Rot. Bonds6

About 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid

2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid (PubChem CID 67243320) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid
PubChem CID67243320
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid
SMILESCCc1c(C(=O)C(=O)O)c2ccccc2n1CCN1CCCCC1
InChIInChI=1S/C19H24N2O3/c1-2-15-17(18(22)19(23)24)14-8-4-5-9-16(14)21(15)13-12-20-10-6-3-7-11-20/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,23,24)
InChIKeyMXAFTOGTKSLOBL-UHFFFAOYSA-N
XLogP2.96
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Aleplasinin
CID 10224267
2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
Indole-3-glyoxylic acid
CID 73863
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclobutanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248760
Delmetacin
CID 27860
1,2-Dimethylindole-3-carboxylic acid
CID 2761032
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
2-((R)-7-((R)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248845
1-(1,2-Dimethylindol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 7087183
3-(3-Aminooxalyl-1-benzyl-2-methyl-1H-indol-4-yl)-propionic acid
CID 10784983
5-(2-Hexyl-1-methylindol-3-yl)-3-methyl-5-oxopentanoic acid
CID 49804581

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid (CID 67243320) is 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid is CCc1c(C(=O)C(=O)O)c2ccccc2n1CCN1CCCCC1.
What is the InChIKey of 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid?
The InChIKey is MXAFTOGTKSLOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-2-15-17(18(22)19(23)24)14-8-4-5-9-16(14)21(15)13-12-20-10-6-3-7-11-20/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,23,24).
What are the key properties of 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid?
2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid has a molecular weight of 328.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 67243320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).