3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid

C13H13NO3 — CID 83947065

IUPAC3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid
SMILESCC(=O)c1c[nH]c2c(C)cc(C(=O)O)c(C)c12
InChIInChI=1S/C13H13NO3/c1-6-4-9(13(16)17)7(2)11-10(8(3)15)5-14-12(6)11/h4-5,14H,1-3H3,(H,16,17)
InChIKeyYMUQZUBPEHYYNC-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.69
Rot. Bonds2

About 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid

3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid (PubChem CID 83947065) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid
PubChem CID83947065
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid
SMILESCC(=O)c1c[nH]c2c(C)cc(C(=O)O)c(C)c12
InChIInChI=1S/C13H13NO3/c1-6-4-9(13(16)17)7(2)11-10(8(3)15)5-14-12(6)11/h4-5,14H,1-3H3,(H,16,17)
InChIKeyYMUQZUBPEHYYNC-UHFFFAOYSA-N
XLogP2.69
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid
CID 83963715
5-bromo-6-fluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 107593505
4-bromo-7-methyl-1H-indole-3-carboxylic acid
CID 130048536
4-chloro-7-methyl-1H-indole-3-carboxylic acid
CID 131457272
1-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone
CID 130062824
1-(4,5-dimethyl-1H-indol-3-yl)ethanone
CID 82405420
3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid
CID 83948065
4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid
CID 57357248
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
8-methyl-4-oxo-6-propan-2-yloxy-1H-quinoline-3-carboxylic acid
CID 82246146
1-(3-methyl-6H-thieno[2,3-b]pyrrol-4-yl)ethanone
CID 15591627
6-bromo-5,8-dimethyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 82184250

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid (CID 83947065) is 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid is CC(=O)c1c[nH]c2c(C)cc(C(=O)O)c(C)c12.
What is the InChIKey of 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid?
The InChIKey is YMUQZUBPEHYYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-6-4-9(13(16)17)7(2)11-10(8(3)15)5-14-12(6)11/h4-5,14H,1-3H3,(H,16,17).
What are the key properties of 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid?
3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 83947065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).