2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol

C17H22N2OS — CID 90128946

IUPAC2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol
SMILESOCCSC[C@H]1CNC2Cc3c[nH]c4cccc(c34)[C@H]2C1
InChIInChI=1S/C17H22N2OS/c20-4-5-21-10-11-6-14-13-2-1-3-15-17(13)12(9-19-15)7-16(14)18-8-11/h1-3,9,11,14,16,18-20H,4-8,10H2/t11-,14-,16?/m1/s1
InChIKeyUDXSWRLWIWZGEQ-FPZHHAFBSA-N
MW302.44 g/mol
LogP2.51
Rot. Bonds4

About 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol

2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol (PubChem CID 90128946) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol
PubChem CID90128946
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol
SMILESOCCSC[C@H]1CNC2Cc3c[nH]c4cccc(c34)[C@H]2C1
InChIInChI=1S/C17H22N2OS/c20-4-5-21-10-11-6-14-13-2-1-3-15-17(13)12(9-19-15)7-16(14)18-8-11/h1-3,9,11,14,16,18-20H,4-8,10H2/t11-,14-,16?/m1/s1
InChIKeyUDXSWRLWIWZGEQ-FPZHHAFBSA-N
XLogP2.51
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol (CID 90128946) is 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol is OCCSC[C@H]1CNC2Cc3c[nH]c4cccc(c34)[C@H]2C1.
What is the InChIKey of 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol?
The InChIKey is UDXSWRLWIWZGEQ-FPZHHAFBSA-N. The full InChI is InChI=1S/C17H22N2OS/c20-4-5-21-10-11-6-14-13-2-1-3-15-17(13)12(9-19-15)7-16(14)18-8-11/h1-3,9,11,14,16,18-20H,4-8,10H2/t11-,14-,16?/m1/s1.
What are the key properties of 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol?
2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol has a molecular weight of 302.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethanol is sourced from PubChem (CID 90128946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).