(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde

C13H21NO2 — CID 89351604

IUPAC(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde
SMILESCC(C)C(=O)N1[C@H](C=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO2/c1-9(2)13(16)14-11(8-15)7-10-5-3-4-6-12(10)14/h8-12H,3-7H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyAYWZMQXFVJAVOY-SRVKXCTJSA-N
MW223.32 g/mol
LogP2.00
Rot. Bonds2

About (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde

(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde (PubChem CID 89351604) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde
PubChem CID89351604
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde
SMILESCC(C)C(=O)N1[C@H](C=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO2/c1-9(2)13(16)14-11(8-15)7-10-5-3-4-6-12(10)14/h8-12H,3-7H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyAYWZMQXFVJAVOY-SRVKXCTJSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.00
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 (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde?
The IUPAC name of (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde (CID 89351604) is (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde.
What is the SMILES notation for (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde?
The canonical SMILES for (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde is CC(C)C(=O)N1[C@H](C=O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde?
The InChIKey is AYWZMQXFVJAVOY-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)13(16)14-11(8-15)7-10-5-3-4-6-12(10)14/h8-12H,3-7H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde?
(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde has a molecular weight of 223.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde is sourced from PubChem (CID 89351604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).