[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate

C20H28N2O3S — CID 88810743

IUPAC[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H28N2O3S/c1-3-4-8-26(23,24)25-13-14-9-17-16-6-5-7-18-20(16)15(11-21-18)10-19(17)22(2)12-14/h5-7,11,14,17,19,21H,3-4,8-10,12-13H2,1-2H3/t14?,17-,19-/m1/s1
InChIKeyLVQLPRBHHREIHY-POWSATBFSA-N
MW376.52 g/mol
LogP3.27
Rot. Bonds6

About [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate

[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate (PubChem CID 88810743) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate.

Molecular Properties

Compound Name[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate
PubChem CID88810743
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H28N2O3S/c1-3-4-8-26(23,24)25-13-14-9-17-16-6-5-7-18-20(16)15(11-21-18)10-19(17)22(2)12-14/h5-7,11,14,17,19,21H,3-4,8-10,12-13H2,1-2H3/t14?,17-,19-/m1/s1
InChIKeyLVQLPRBHHREIHY-POWSATBFSA-N
XLogP3.27
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate?
The IUPAC name of [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate (CID 88810743) is [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate.
What is the SMILES notation for [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate?
The canonical SMILES for [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate is CCCCS(=O)(=O)OCC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate?
The InChIKey is LVQLPRBHHREIHY-POWSATBFSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-3-4-8-26(23,24)25-13-14-9-17-16-6-5-7-18-20(16)15(11-21-18)10-19(17)22(2)12-14/h5-7,11,14,17,19,21H,3-4,8-10,12-13H2,1-2H3/t14?,17-,19-/m1/s1.
What are the key properties of [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate?
[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate has a molecular weight of 376.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate is sourced from PubChem (CID 88810743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).