1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid

C11H13NO2 — CID 112712568

IUPAC1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid
SMILESCC1=CC2C(C(=O)O)=CC=CC2N1C
InChIInChI=1S/C11H13NO2/c1-7-6-9-8(11(13)14)4-3-5-10(9)12(7)2/h3-6,9-10H,1-2H3,(H,13,14)
InChIKeyVEBPAAAKBVBTQM-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.40
Rot. Bonds1

About 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid

1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid (PubChem CID 112712568) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid
PubChem CID112712568
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid
SMILESCC1=CC2C(C(=O)O)=CC=CC2N1C
InChIInChI=1S/C11H13NO2/c1-7-6-9-8(11(13)14)4-3-5-10(9)12(7)2/h3-6,9-10H,1-2H3,(H,13,14)
InChIKeyVEBPAAAKBVBTQM-UHFFFAOYSA-N
XLogP1.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid
CID 112712567
1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid
CID 89231235
(5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid
CID 50990929
2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylic acid
CID 67086722
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
2-oxalocyclopenta-2,4-diene-1-carboxylic acid
CID 146361988
1-(2-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 13152392
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
2-amino-1-(2-methyl-3a,7a-dihydro-1H-indol-4-yl)ethanone
CID 112712511
2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150331612
6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
CID 88749596
(1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid
CID 124923045

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid?
The IUPAC name of 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid (CID 112712568) is 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid is CC1=CC2C(C(=O)O)=CC=CC2N1C.
What is the InChIKey of 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid?
The InChIKey is VEBPAAAKBVBTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-6-9-8(11(13)14)4-3-5-10(9)12(7)2/h3-6,9-10H,1-2H3,(H,13,14).
What are the key properties of 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid?
1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid is sourced from PubChem (CID 112712568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).