3-acetyl-2-methyl-1H-indole-6-carboxylic acid

C12H11NO3 — CID 105470655

IUPAC3-acetyl-2-methyl-1H-indole-6-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C12H11NO3/c1-6-11(7(2)14)9-4-3-8(12(15)16)5-10(9)13-6/h3-5,13H,1-2H3,(H,15,16)
InChIKeyQDYHJFBIESNUEZ-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.38
Rot. Bonds2

About 3-acetyl-2-methyl-1H-indole-6-carboxylic acid

3-acetyl-2-methyl-1H-indole-6-carboxylic acid (PubChem CID 105470655) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-acetyl-2-methyl-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-methyl-1H-indole-6-carboxylic acid
PubChem CID105470655
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-acetyl-2-methyl-1H-indole-6-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C12H11NO3/c1-6-11(7(2)14)9-4-3-8(12(15)16)5-10(9)13-6/h3-5,13H,1-2H3,(H,15,16)
InChIKeyQDYHJFBIESNUEZ-UHFFFAOYSA-N
XLogP2.38
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 51342127
6-fluoro-2-methyl-1H-indole-3-carboxylic acid
CID 82402312
1-(6-methyl-2-phenyl-1H-indol-3-yl)ethanone
CID 139093839
1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 144993430
3-(2-methylpropanoyl)-2-propyl-1H-indole-6-carboxylic acid
CID 22627341
(6-methoxy-2-methyl-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 59430942
3-acetyl-6-iodo-2-methyl-1H-quinolin-4-one
CID 171365735
2-oxo-4-propan-2-yl-1H-quinoline-7-carboxylic acid
CID 134357859
(4-fluorophenyl)-(6-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 154187614
3-bromo-2-methyl-5H-pyrido[3,2-b]indole-7-carboxylic acid
CID 138520788
6,7-dimethyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid
CID 10332026
7,14-dioxo-5,12-dihydroquinolino[2,3-b]acridine-3-carboxylic acid
CID 18344486

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-1H-indole-6-carboxylic acid?
The IUPAC name of 3-acetyl-2-methyl-1H-indole-6-carboxylic acid (CID 105470655) is 3-acetyl-2-methyl-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-methyl-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-acetyl-2-methyl-1H-indole-6-carboxylic acid is CC(=O)c1c(C)[nH]c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-acetyl-2-methyl-1H-indole-6-carboxylic acid?
The InChIKey is QDYHJFBIESNUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-6-11(7(2)14)9-4-3-8(12(15)16)5-10(9)13-6/h3-5,13H,1-2H3,(H,15,16).
What are the key properties of 3-acetyl-2-methyl-1H-indole-6-carboxylic acid?
3-acetyl-2-methyl-1H-indole-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-1H-indole-6-carboxylic acid is sourced from PubChem (CID 105470655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).