2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid

C9H13NO2 — CID 22675190

IUPAC2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid
SMILESO=C(O)N1CCC2CCC=CC21
InChIInChI=1S/C9H13NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h2,4,7-8H,1,3,5-6H2,(H,11,12)
InChIKeyHNWDIWSYGKQDRB-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.70
Rot. Bonds

About 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid

2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid (PubChem CID 22675190) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid
PubChem CID22675190
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid
SMILESO=C(O)N1CCC2CCC=CC21
InChIInChI=1S/C9H13NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h2,4,7-8H,1,3,5-6H2,(H,11,12)
InChIKeyHNWDIWSYGKQDRB-UHFFFAOYSA-N
XLogP1.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3aS,7aR)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
CID 101391154
tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
CID 162398177
2-Azabicyclo[4.2.0]oct-7-ene-2-carboxylic acid
CID 21892478
1,3,3a,4,7,7a-Hexahydroisoindole-2-carboxylic acid
CID 21892742
(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25312617
(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25312622
2-Azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43810609
(2R,4R)-4-(cyclohexen-1-yl)-2-methylpyrrolidine-1-carboxylic acid
CID 57202850
(2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid
CID 57306439
(1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68601246
(1R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68602096
2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylic acid
CID 68707049

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid?
The IUPAC name of 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid (CID 22675190) is 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid.
What is the SMILES notation for 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid?
The canonical SMILES for 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid is O=C(O)N1CCC2CCC=CC21.
What is the InChIKey of 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid?
The InChIKey is HNWDIWSYGKQDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h2,4,7-8H,1,3,5-6H2,(H,11,12).
What are the key properties of 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid?
2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7a-hexahydroindole-1-carboxylic acid is sourced from PubChem (CID 22675190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).