2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde

C10H17NO — CID 82749846

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde
SMILESO=CCN1CCC2CCCCC21
InChIInChI=1S/C10H17NO/c12-8-7-11-6-5-9-3-1-2-4-10(9)11/h8-10H,1-7H2
InChIKeyZIBYGKXVCBRCOU-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.45
Rot. Bonds2

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde (PubChem CID 82749846) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde
PubChem CID82749846
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde
SMILESO=CCN1CCC2CCCCC21
InChIInChI=1S/C10H17NO/c12-8-7-11-6-5-9-3-1-2-4-10(9)11/h8-10H,1-7H2
InChIKeyZIBYGKXVCBRCOU-UHFFFAOYSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde (CID 82749846) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde is O=CCN1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde?
The InChIKey is ZIBYGKXVCBRCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c12-8-7-11-6-5-9-3-1-2-4-10(9)11/h8-10H,1-7H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde has a molecular weight of 167.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde is sourced from PubChem (CID 82749846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).