1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one

C21H33NO2 — CID 163652957

IUPAC1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one
SMILESC=C(C)C(C(=O)N1C(C(C)=O)C[C@@H]2CCCC[C@@H]21)C1CCCCC1
InChIInChI=1S/C21H33NO2/c1-14(2)20(16-9-5-4-6-10-16)21(24)22-18-12-8-7-11-17(18)13-19(22)15(3)23/h16-20H,1,4-13H2,2-3H3/t17-,18-,19?,20?/m0/s1
InChIKeyINUKRTLCESFYGQ-VCAKUFKGSA-N
MW331.50 g/mol
LogP4.51
Rot. Bonds4

About 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one

1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one (PubChem CID 163652957) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one
PubChem CID163652957
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one
SMILESC=C(C)C(C(=O)N1C(C(C)=O)C[C@@H]2CCCC[C@@H]21)C1CCCCC1
InChIInChI=1S/C21H33NO2/c1-14(2)20(16-9-5-4-6-10-16)21(24)22-18-12-8-7-11-17(18)13-19(22)15(3)23/h16-20H,1,4-13H2,2-3H3/t17-,18-,19?,20?/m0/s1
InChIKeyINUKRTLCESFYGQ-VCAKUFKGSA-N
XLogP4.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one?
The IUPAC name of 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one (CID 163652957) is 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one?
The canonical SMILES for 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one is C=C(C)C(C(=O)N1C(C(C)=O)C[C@@H]2CCCC[C@@H]21)C1CCCCC1.
What is the InChIKey of 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one?
The InChIKey is INUKRTLCESFYGQ-VCAKUFKGSA-N. The full InChI is InChI=1S/C21H33NO2/c1-14(2)20(16-9-5-4-6-10-16)21(24)22-18-12-8-7-11-17(18)13-19(22)15(3)23/h16-20H,1,4-13H2,2-3H3/t17-,18-,19?,20?/m0/s1.
What are the key properties of 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one?
1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one has a molecular weight of 331.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one is sourced from PubChem (CID 163652957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).