1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one

C14H25NO2 — CID 168787967

IUPAC1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C14H25NO2/c1-14(2,3)13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h10-12,16H,4-9H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyIDUCNPFCXKMRKQ-SRVKXCTJSA-N
MW239.36 g/mol
LogP2.18
Rot. Bonds1

About 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one

1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 168787967) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID168787967
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C14H25NO2/c1-14(2,3)13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h10-12,16H,4-9H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyIDUCNPFCXKMRKQ-SRVKXCTJSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one (CID 168787967) is 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IDUCNPFCXKMRKQ-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2,3)13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h10-12,16H,4-9H2,1-3H3/t10-,11-,12-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 168787967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).