1-methyl-3a,7a-dihydroindole-4-carboxylic acid

C10H11NO2 — CID 112712152

IUPAC1-methyl-3a,7a-dihydroindole-4-carboxylic acid
SMILESCN1C=CC2C(C(=O)O)=CC=CC21
InChIInChI=1S/C10H11NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-7,9H,1H3,(H,12,13)
InChIKeyKKDWUIVVAGALNA-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.01
Rot. Bonds1

About 1-methyl-3a,7a-dihydroindole-4-carboxylic acid

1-methyl-3a,7a-dihydroindole-4-carboxylic acid (PubChem CID 112712152) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-methyl-3a,7a-dihydroindole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3a,7a-dihydroindole-4-carboxylic acid
PubChem CID112712152
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-methyl-3a,7a-dihydroindole-4-carboxylic acid
SMILESCN1C=CC2C(C(=O)O)=CC=CC21
InChIInChI=1S/C10H11NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-7,9H,1H3,(H,12,13)
InChIKeyKKDWUIVVAGALNA-UHFFFAOYSA-N
XLogP1.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3a,7a-dihydroindole-4-carboxylic acid?
The IUPAC name of 1-methyl-3a,7a-dihydroindole-4-carboxylic acid (CID 112712152) is 1-methyl-3a,7a-dihydroindole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3a,7a-dihydroindole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3a,7a-dihydroindole-4-carboxylic acid is CN1C=CC2C(C(=O)O)=CC=CC21.
What is the InChIKey of 1-methyl-3a,7a-dihydroindole-4-carboxylic acid?
The InChIKey is KKDWUIVVAGALNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-7,9H,1H3,(H,12,13).
What are the key properties of 1-methyl-3a,7a-dihydroindole-4-carboxylic acid?
1-methyl-3a,7a-dihydroindole-4-carboxylic acid has a molecular weight of 177.20 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3a,7a-dihydroindole-4-carboxylic acid is sourced from PubChem (CID 112712152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).