3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid

C15H17NO4 — CID 83947015

IUPAC3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
SMILESCC(=O)c1cn(CCCO)c2cc(C(=O)O)c(C)cc12
InChIInChI=1S/C15H17NO4/c1-9-6-12-13(10(2)18)8-16(4-3-5-17)14(12)7-11(9)15(19)20/h6-8,17H,3-5H2,1-2H3,(H,19,20)
InChIKeyUODRJYSYVZGOCR-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.23
Rot. Bonds5

About 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid

3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid (PubChem CID 83947015) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
PubChem CID83947015
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
SMILESCC(=O)c1cn(CCCO)c2cc(C(=O)O)c(C)cc12
InChIInChI=1S/C15H17NO4/c1-9-6-12-13(10(2)18)8-16(4-3-5-17)14(12)7-11(9)15(19)20/h6-8,17H,3-5H2,1-2H3,(H,19,20)
InChIKeyUODRJYSYVZGOCR-UHFFFAOYSA-N
XLogP2.23
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947017
1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
CID 83947486
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
CID 83947394
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-7-carboxylic acid
CID 83947954
1-[6-chloro-1-(2-hydroxyethyl)-5-methylindol-3-yl]ethanone
CID 83947416
1-[1-(3-hydroxypropyl)-5,7-dimethylindol-3-yl]ethanone
CID 83947605
1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone
CID 83947629
1-(3-hydroxypropyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946979
1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963567
methyl 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylate
CID 83947485
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid?
The IUPAC name of 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid (CID 83947015) is 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid?
The canonical SMILES for 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid is CC(=O)c1cn(CCCO)c2cc(C(=O)O)c(C)cc12.
What is the InChIKey of 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid?
The InChIKey is UODRJYSYVZGOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-6-12-13(10(2)18)8-16(4-3-5-17)14(12)7-11(9)15(19)20/h6-8,17H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid?
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid is sourced from PubChem (CID 83947015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).