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

C9H17NO — CID 142005865

IUPAC(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
SMILESCN1C(O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C9H17NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h7-9,11H,2-6H2,1H3/t7-,8+,9?/m1/s1
InChIKeyQCNHAIZZSKYVBV-WGTSGOJVSA-N
MW155.24 g/mol
LogP1.20
Rot. Bonds

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

(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol (PubChem CID 142005865) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol.

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
PubChem CID142005865
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
SMILESCN1C(O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C9H17NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h7-9,11H,2-6H2,1H3/t7-,8+,9?/m1/s1
InChIKeyQCNHAIZZSKYVBV-WGTSGOJVSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-yl)methanol
CID 118733448
2-[(5R,6R,8R,8aR)-6-ethyl-5-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]ethanol
CID 163022801
1,2,3,5,6,7,8,8a-Octahydroindolizin-1-ylmethanol
CID 13967743
4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol
CID 10536480
1H-Indole-2-propanol, octahydro-1-methyl-
CID 12292833
[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]methanol
CID 101553253
1-(1-Methyl-4-isopropyl-2-pyrrolidyl)-3-propanol
CID 129803236
[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide
CID 139190454
(8-Fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methanol
CID 105435531
(7-fluoro-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl)methanol
CID 105435532
2-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]ethanol
CID 10631320
3-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]propan-1-ol
CID 10655543

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol?
The IUPAC name of (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol (CID 142005865) is (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol.
What is the SMILES notation for (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol?
The canonical SMILES for (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol is CN1C(O)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol?
The InChIKey is QCNHAIZZSKYVBV-WGTSGOJVSA-N. The full InChI is InChI=1S/C9H17NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h7-9,11H,2-6H2,1H3/t7-,8+,9?/m1/s1.
What are the key properties of (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol?
(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol has a molecular weight of 155.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol is sourced from PubChem (CID 142005865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).