2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol

C18H24N2OS — CID 174883345

IUPAC2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol
SMILESCN1CCC[C@H]2c3cccc4c3c(cn4CSCCO)C[C@@H]21
InChIInChI=1S/C18H24N2OS/c1-19-7-3-5-14-15-4-2-6-16-18(15)13(10-17(14)19)11-20(16)12-22-9-8-21/h2,4,6,11,14,17,21H,3,5,7-10,12H2,1H3/t14-,17-/m0/s1
InChIKeyRBNZFXQZPVAOCQ-YOEHRIQHSA-N
MW316.47 g/mol
LogP3.06
Rot. Bonds4

About 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol

2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol (PubChem CID 174883345) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol
PubChem CID174883345
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol
SMILESCN1CCC[C@H]2c3cccc4c3c(cn4CSCCO)C[C@@H]21
InChIInChI=1S/C18H24N2OS/c1-19-7-3-5-14-15-4-2-6-16-18(15)13(10-17(14)19)11-20(16)12-22-9-8-21/h2,4,6,11,14,17,21H,3,5,7-10,12H2,1H3/t14-,17-/m0/s1
InChIKeyRBNZFXQZPVAOCQ-YOEHRIQHSA-N
XLogP3.06
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(6aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
CID 67108392
(6aR,9S)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 54418825
4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 12818190
(6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 54019048
(6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 70417765
[(6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 11794958
3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 10318693
3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
CID 57088044
(6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 70362746
3-[(6aR,9S)-7-methyl-4-prop-2-ynyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 42630643
3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57115425
3-[(6aR,10aR)-2-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57091130

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol (CID 174883345) is 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol is CN1CCC[C@H]2c3cccc4c3c(cn4CSCCO)C[C@@H]21.
What is the InChIKey of 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol?
The InChIKey is RBNZFXQZPVAOCQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-19-7-3-5-14-15-4-2-6-16-18(15)13(10-17(14)19)11-20(16)12-22-9-8-21/h2,4,6,11,14,17,21H,3,5,7-10,12H2,1H3/t14-,17-/m0/s1.
What are the key properties of 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol?
2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol has a molecular weight of 316.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol is sourced from PubChem (CID 174883345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).