(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol

C9H17NO — CID 118709201

IUPAC(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
SMILESCN1CC[C@@H]2CC[C@H](O)C[C@@H]21
InChIInChI=1S/C9H17NO/c1-10-5-4-7-2-3-8(11)6-9(7)10/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyRKOCDJXFGLQLOC-CIUDSAMLSA-N
MW155.24 g/mol
LogP0.85
Rot. Bonds

About (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol

(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol (PubChem CID 118709201) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol.

Molecular Properties

Compound Name(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
PubChem CID118709201
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
SMILESCN1CC[C@@H]2CC[C@H](O)C[C@@H]21
InChIInChI=1S/C9H17NO/c1-10-5-4-7-2-3-8(11)6-9(7)10/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyRKOCDJXFGLQLOC-CIUDSAMLSA-N
XLogP0.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol with MolForge

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Related Compounds

(3aS,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol
CID 69998117
(3aS,6S,7aS)-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 118709199
(3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 118709202
(3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 118709204
5,6-Dihydroxy-r-methyl-octa-hydroindole
CID 129710896
3-[(3-Fluoropropyl)(methyl)amino]-4-methylcyclohexan-1-ol
CID 165491759
4-Ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]cyclohexan-1-ol
CID 165491774
3-[(2,2-Difluoroethyl)(methyl)amino]-4-ethylcyclohexan-1-ol
CID 165491778
3-[(2,2-Difluoroethyl)(ethyl)amino]-4-ethylcyclohexan-1-ol
CID 165491879
3-[(2,2-Difluoroethyl)(propan-2-yl)amino]-4-ethylcyclohexan-1-ol
CID 165491880
3-(Pyrrolidin-1-yl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 165496227
3-(2,2-Dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 165496305

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol?
The IUPAC name of (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol (CID 118709201) is (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol.
What is the SMILES notation for (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol?
The canonical SMILES for (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol is CN1CC[C@@H]2CC[C@H](O)C[C@@H]21.
What is the InChIKey of (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol?
The InChIKey is RKOCDJXFGLQLOC-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H17NO/c1-10-5-4-7-2-3-8(11)6-9(7)10/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol?
(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol has a molecular weight of 155.24 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol is sourced from PubChem (CID 118709201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).