2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid

C9H13NO2 — CID 70092259

IUPAC2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid
SMILESO=C(O)C1CCC=C2NCCC21
InChIInChI=1S/C9H13NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h3,6-7,10H,1-2,4-5H2,(H,11,12)
InChIKeyFJTMEPCNHHFEIP-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.97
Rot. Bonds1

About 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid

2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid (PubChem CID 70092259) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid
PubChem CID70092259
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid
SMILESO=C(O)C1CCC=C2NCCC21
InChIInChI=1S/C9H13NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h3,6-7,10H,1-2,4-5H2,(H,11,12)
InChIKeyFJTMEPCNHHFEIP-UHFFFAOYSA-N
XLogP0.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(1S,2R)-2-aminocyclohex-3-ene-1-carboxylic acid
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(2R)-cyclobutane-1,2-dicarboxylic acid
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cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid (CID 70092259) is 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid is O=C(O)C1CCC=C2NCCC21.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid?
The InChIKey is FJTMEPCNHHFEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h3,6-7,10H,1-2,4-5H2,(H,11,12).
What are the key properties of 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid?
2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1H-indole-4-carboxylic acid is sourced from PubChem (CID 70092259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).