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

C19H24N2O3 — CID 15999504

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N2CCCCCC2)c2ccccc21
InChIInChI=1S/C19H24N2O3/c1-2-21-16-10-6-5-9-14(16)15(18(21)19(23)24)13-17(22)20-11-7-3-4-8-12-20/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,23,24)
InChIKeyQAGMPJLUHZLUCS-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.30
Rot. Bonds4

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

3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 15999504) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID15999504
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N2CCCCCC2)c2ccccc21
InChIInChI=1S/C19H24N2O3/c1-2-21-16-10-6-5-9-14(16)15(18(21)19(23)24)13-17(22)20-11-7-3-4-8-12-20/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,23,24)
InChIKeyQAGMPJLUHZLUCS-UHFFFAOYSA-N
XLogP3.30
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 6615586
3-[2-(cyclohexylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 126476902
2-(1,2-dimethylindol-3-yl)-1-piperidin-1-ylethanone
CID 110768819
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330767
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836
1-(1-ethyl-2-phenylindol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 17441584
3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330775
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 15999504) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CC(=O)N2CCCCCC2)c2ccccc21.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is QAGMPJLUHZLUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-2-21-16-10-6-5-9-14(16)15(18(21)19(23)24)13-17(22)20-11-7-3-4-8-12-20/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,23,24).
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 15999504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).