1,2,3-trimethylindole-7-carboxylic acid

C12H13NO2 — CID 83963607

IUPAC1,2,3-trimethylindole-7-carboxylic acid
SMILESCc1c(C)n(C)c2c(C(=O)O)cccc12
InChIInChI=1S/C12H13NO2/c1-7-8(2)13(3)11-9(7)5-4-6-10(11)12(14)15/h4-6H,1-3H3,(H,14,15)
InChIKeyXKQUHWZUKDDIQX-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.49
Rot. Bonds1

About 1,2,3-trimethylindole-7-carboxylic acid

1,2,3-trimethylindole-7-carboxylic acid (PubChem CID 83963607) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1,2,3-trimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1,2,3-trimethylindole-7-carboxylic acid
PubChem CID83963607
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1,2,3-trimethylindole-7-carboxylic acid
SMILESCc1c(C)n(C)c2c(C(=O)O)cccc12
InChIInChI=1S/C12H13NO2/c1-7-8(2)13(3)11-9(7)5-4-6-10(11)12(14)15/h4-6H,1-3H3,(H,14,15)
InChIKeyXKQUHWZUKDDIQX-UHFFFAOYSA-N
XLogP2.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2,3-dimethylindole-7-carboxylic acid
CID 174861484
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
1,2-dimethyl-3-propylindole-7-carboxylic acid
CID 83963608
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
1-bromo-2,3-dimethylindole-7-carboxamide
CID 174861144
7-fluoro-1,3-dimethylindole-2-carboxylic acid
CID 82492326
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
7-ethyl-1,2-dimethylindole-3-carboxylic acid
CID 82493307
ethanol;5,6,7,8-tetramethylnaphthalene-1-carboxylic acid
CID 174362304
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
1,3-di(propan-2-yl)indole-7-carboxylic acid
CID 83945414
1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
CID 117182666

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylindole-7-carboxylic acid?
The IUPAC name of 1,2,3-trimethylindole-7-carboxylic acid (CID 83963607) is 1,2,3-trimethylindole-7-carboxylic acid.
What is the SMILES notation for 1,2,3-trimethylindole-7-carboxylic acid?
The canonical SMILES for 1,2,3-trimethylindole-7-carboxylic acid is Cc1c(C)n(C)c2c(C(=O)O)cccc12.
What is the InChIKey of 1,2,3-trimethylindole-7-carboxylic acid?
The InChIKey is XKQUHWZUKDDIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-7-8(2)13(3)11-9(7)5-4-6-10(11)12(14)15/h4-6H,1-3H3,(H,14,15).
What are the key properties of 1,2,3-trimethylindole-7-carboxylic acid?
1,2,3-trimethylindole-7-carboxylic acid has a molecular weight of 203.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylindole-7-carboxylic acid is sourced from PubChem (CID 83963607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).