1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid

C11H13NO2 — CID 112712567

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

About 1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid

1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid (PubChem CID 112712567) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid
PubChem CID112712567
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid
SMILESCC1=CC2C=C(C(=O)O)C=CC2N1C
InChIInChI=1S/C11H13NO2/c1-7-5-9-6-8(11(13)14)3-4-10(9)12(7)2/h3-6,9-10H,1-2H3,(H,13,14)
InChIKeyCCZOBHUXFPROBW-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

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Related Compounds

2-amino-1-(1,2-dimethyl-3a,7a-dihydroindol-5-yl)ethanol
CID 112713468
1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid
CID 112712568
2-hydroxy-1-methyl-2H-pyridine-5-carboxylic acid
CID 155153021
3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid
CID 112712345
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 144886658
3a,7a-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 112712344
2,7-dimethyl-2H-azepine-5-carboxylic acid
CID 144975741
1,2-dihydroxy-2H-pyridine-4-carboxylic acid
CID 67486649
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
(4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
CID 7173899
2,3,3a,7a-tetrahydro-1H-indazole-5-carboxylic acid
CID 22402956

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid?
The IUPAC name of 1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid (CID 112712567) is 1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid is CC1=CC2C=C(C(=O)O)C=CC2N1C.
What is the InChIKey of 1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid?
The InChIKey is CCZOBHUXFPROBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-5-9-6-8(11(13)14)3-4-10(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-5-carboxylic acid?
1,2-dimethyl-3a,7a-dihydroindole-5-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-5-carboxylic acid is sourced from PubChem (CID 112712567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).