3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

C20H26N2O3 — CID 6620638

IUPAC3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)NC2CCCCCC2)c2ccccc21
InChIInChI=1S/C20H26N2O3/c1-2-22-17-12-8-7-11-15(17)16(19(22)20(24)25)13-18(23)21-14-9-5-3-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,21,23)(H,24,25)
InChIKeyUYUFAXZXBYMLLH-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.74
Rot. Bonds5

About 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 6620638) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID6620638
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)NC2CCCCCC2)c2ccccc21
InChIInChI=1S/C20H26N2O3/c1-2-22-17-12-8-7-11-15(17)16(19(22)20(24)25)13-18(23)21-14-9-5-3-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,21,23)(H,24,25)
InChIKeyUYUFAXZXBYMLLH-UHFFFAOYSA-N
XLogP3.74
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.74
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

5-Ethyl-1-(2-Fluoro-5-Nitrobenzyl)-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 56965234
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
3-(carboxymethyl)-1H-indole-2-carboxylic acid
CID 672547
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638
1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240909
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
3-phenyl-1H-indole-2-carboxylic acid
CID 2763657
3-formyl-1-methyl-1H-indole-2-carboxylic acid
CID 4777913
7-Methyl-1H-indole-2-carboxylic acid
CID 3296119
1H-Indole-3-butanoic acid, 2-carboxy-
CID 169314

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 6620638) is 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CC(=O)NC2CCCCCC2)c2ccccc21.
What is the InChIKey of 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is UYUFAXZXBYMLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-22-17-12-8-7-11-15(17)16(19(22)20(24)25)13-18(23)21-14-9-5-3-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 6620638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).