3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde

C9H13NO — CID 140536861

IUPAC3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde
SMILESO=CC1=CNC2CCCCC12
InChIInChI=1S/C9H13NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h5-6,8-10H,1-4H2
InChIKeyGDGROOLPAMQPKZ-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.23
Rot. Bonds1

About 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde

3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde (PubChem CID 140536861) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde
PubChem CID140536861
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde
SMILESO=CC1=CNC2CCCCC12
InChIInChI=1S/C9H13NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h5-6,8-10H,1-4H2
InChIKeyGDGROOLPAMQPKZ-UHFFFAOYSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde
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bicyclo[3.3.2]dec-9-ene-9-carbaldehyde
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(4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 155185540
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
CID 141446961
2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one
CID 130136554
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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde (CID 140536861) is 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde is O=CC1=CNC2CCCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde?
The InChIKey is GDGROOLPAMQPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h5-6,8-10H,1-4H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde?
3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde has a molecular weight of 151.21 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 140536861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).