3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid

C9H13NO2 — CID 15234045

IUPAC3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2=N1
InChIInChI=1S/C9H13NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6,8H,1-5H2,(H,11,12)
InChIKeyPIBUCWVTUGZXRB-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.47
Rot. Bonds1

About 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid

3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid (PubChem CID 15234045) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid
PubChem CID15234045
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2=N1
InChIInChI=1S/C9H13NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6,8H,1-5H2,(H,11,12)
InChIKeyPIBUCWVTUGZXRB-UHFFFAOYSA-N
XLogP1.47
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid hydrochloride
CID 69567061
4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 409206
CID 10307892
CID 10307892
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-5-(1-methylethyl)-, (S)-
CID 11073652
5-(Propan-2-yl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 15234038
(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 15965715
2-(N-cyclohexyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175575
2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid
CID 23175587
4-Amyl-1-pyrroline-2-carboxylic acid
CID 24971830
4-pentyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid;hydrochloride
CID 57357885
2,3,3a,4,5,6-Hexahydrocyclopenta[b]pyrrole-2-carboxylic acid;hydrochloride
CID 57358874
2,3,3a,4,5,6-Hexahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 57358875

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid?
The IUPAC name of 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid (CID 15234045) is 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid.
What is the SMILES notation for 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid?
The canonical SMILES for 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid is O=C(O)C1CC2CCCCC2=N1.
What is the InChIKey of 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid?
The InChIKey is PIBUCWVTUGZXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6,8H,1-5H2,(H,11,12).
What are the key properties of 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid?
3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,7-hexahydro-2H-indole-2-carboxylic acid is sourced from PubChem (CID 15234045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).