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

C17H20N2O3 — CID 43825868

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C17H20N2O3/c20-16(18-9-5-1-2-6-10-18)12-19-11-14(17(21)22)13-7-3-4-8-15(13)19/h3-4,7-8,11H,1-2,5-6,9-10,12H2,(H,21,22)
InChIKeyKECRWVICHLZSTA-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.74
Rot. Bonds3

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

1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid (PubChem CID 43825868) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
PubChem CID43825868
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C17H20N2O3/c20-16(18-9-5-1-2-6-10-18)12-19-11-14(17(21)22)13-7-3-4-8-15(13)19/h3-4,7-8,11H,1-2,5-6,9-10,12H2,(H,21,22)
InChIKeyKECRWVICHLZSTA-UHFFFAOYSA-N
XLogP2.74
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]propan-1-one
CID 1095445
2-[3-(cyclohexanecarbonyl)indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 654893
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 43957368
2-(3-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 49371096
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
N,N-diethyl-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7066716
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide
CID 41429642
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(4-fluorophenyl)-2-oxoacetamide
CID 40506681
1-(2-methylpiperidin-1-yl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
CID 18562371
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid (CID 43825868) is 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid is O=C(O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid?
The InChIKey is KECRWVICHLZSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-16(18-9-5-1-2-6-10-18)12-19-11-14(17(21)22)13-7-3-4-8-15(13)19/h3-4,7-8,11H,1-2,5-6,9-10,12H2,(H,21,22).
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid?
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid is sourced from PubChem (CID 43825868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).