3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid

C15H15NO5 — CID 20700269

IUPAC3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)n(CCCC(=O)O)c2ccccc12
InChIInChI=1S/C15H15NO5/c1-9(17)13-10-5-2-3-6-11(10)16(14(13)15(20)21)8-4-7-12(18)19/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyKPQWKQUVLVBJPK-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.41
Rot. Bonds6

About 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid

3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid (PubChem CID 20700269) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid
PubChem CID20700269
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)n(CCCC(=O)O)c2ccccc12
InChIInChI=1S/C15H15NO5/c1-9(17)13-10-5-2-3-6-11(10)16(14(13)15(20)21)8-4-7-12(18)19/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyKPQWKQUVLVBJPK-UHFFFAOYSA-N
XLogP2.41
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
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1-(2-chloro-1-propylindol-3-yl)ethanone
CID 82268364
6-(12-ethyl-7,14-dioxoquinolino[2,3-b]acridin-5-yl)hexanoic acid
CID 67024047
1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone
CID 101492532
5-carbazol-9-yl-2-methylidenepentanoic acid
CID 67001914
3-methoxy-1-propylindole-2-carboxylic acid
CID 154108725
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid
CID 87872408
6-(2-bromo-9-oxoacridin-10-yl)hexanoic acid
CID 10194105
(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
2-(carboxymethyl)-1-ethylindole-3-carboxylic acid
CID 13163081

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid?
The IUPAC name of 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid (CID 20700269) is 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid is CC(=O)c1c(C(=O)O)n(CCCC(=O)O)c2ccccc12.
What is the InChIKey of 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid?
The InChIKey is KPQWKQUVLVBJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9(17)13-10-5-2-3-6-11(10)16(14(13)15(20)21)8-4-7-12(18)19/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid?
3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 20700269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).