3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol

C15H21NO — CID 102234492

IUPAC3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
SMILESCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@@H]12
InChIInChI=1S/C15H21NO/c1-16-10-9-15(8-3-2-7-14(15)16)12-5-4-6-13(17)11-12/h4-6,11,14,17H,2-3,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyBLPUQJOLIDWSHR-HUUCEWRRSA-N
MW231.34 g/mol
LogP2.91
Rot. Bonds1

About 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol

3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol (PubChem CID 102234492) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol.

Molecular Properties

Compound Name3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
PubChem CID102234492
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
SMILESCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@@H]12
InChIInChI=1S/C15H21NO/c1-16-10-9-15(8-3-2-7-14(15)16)12-5-4-6-13(17)11-12/h4-6,11,14,17H,2-3,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyBLPUQJOLIDWSHR-HUUCEWRRSA-N
XLogP2.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol with MolForge

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Related Compounds

3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
CID 45262435
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
CID 173446342
3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol
CID 70606212
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline
CID 177061440

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol?
The IUPAC name of 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol (CID 102234492) is 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol.
What is the SMILES notation for 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol?
The canonical SMILES for 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol is CN1CC[C@@]2(c3cccc(O)c3)CCCC[C@@H]12.
What is the InChIKey of 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol?
The InChIKey is BLPUQJOLIDWSHR-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21NO/c1-16-10-9-15(8-3-2-7-14(15)16)12-5-4-6-13(17)11-12/h4-6,11,14,17H,2-3,7-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol?
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol has a molecular weight of 231.34 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol is sourced from PubChem (CID 102234492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).