[(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate

C23H23FN2O3S2 — CID 88650848

IUPAC[(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate
SMILESCC1=C[C@@H]2c3cccc4c3c(c(Sc3ccc(F)cc3)n4OS(C)(=O)=O)C[C@H]2N(C)C1
InChIInChI=1S/C23H23FN2O3S2/c1-14-11-18-17-5-4-6-20-22(17)19(12-21(18)25(2)13-14)23(26(20)29-31(3,27)28)30-16-9-7-15(24)8-10-16/h4-11,18,21H,12-13H2,1-3H3/t18-,21-/m1/s1
InChIKeyMONDIQRXWMPELW-WIYYLYMNSA-N
MW458.58 g/mol
LogP4.22
Rot. Bonds4

About [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate

[(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate (PubChem CID 88650848) has the molecular formula C23H23FN2O3S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate
PubChem CID88650848
Molecular FormulaC23H23FN2O3S2
Molecular Weight458.58 g/mol
Exact Mass458.11
IUPAC Name[(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate
SMILESCC1=C[C@@H]2c3cccc4c3c(c(Sc3ccc(F)cc3)n4OS(C)(=O)=O)C[C@H]2N(C)C1
InChIInChI=1S/C23H23FN2O3S2/c1-14-11-18-17-5-4-6-20-22(17)19(12-21(18)25(2)13-14)23(26(20)29-31(3,27)28)30-16-9-7-15(24)8-10-16/h4-11,18,21H,12-13H2,1-3H3/t18-,21-/m1/s1
InChIKeyMONDIQRXWMPELW-WIYYLYMNSA-N
XLogP4.22
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate?
The IUPAC name of [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate (CID 88650848) is [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate.
What is the SMILES notation for [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate?
The canonical SMILES for [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate is CC1=C[C@@H]2c3cccc4c3c(c(Sc3ccc(F)cc3)n4OS(C)(=O)=O)C[C@H]2N(C)C1.
What is the InChIKey of [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate?
The InChIKey is MONDIQRXWMPELW-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H23FN2O3S2/c1-14-11-18-17-5-4-6-20-22(17)19(12-21(18)25(2)13-14)23(26(20)29-31(3,27)28)30-16-9-7-15(24)8-10-16/h4-11,18,21H,12-13H2,1-3H3/t18-,21-/m1/s1.
What are the key properties of [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate?
[(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate has a molecular weight of 458.58 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-5-(4-fluorophenyl)sulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate is sourced from PubChem (CID 88650848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).