[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate

C24H28N2O4S — CID 57059260

IUPAC[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate
SMILESCOC(OS(=O)(=O)c1ccc(C)cc1)[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C24H28N2O4S/c1-15-7-9-18(10-8-15)31(27,28)30-24(29-3)17-11-20-19-5-4-6-21-23(19)16(13-25-21)12-22(20)26(2)14-17/h4-10,13,17,20,22,24-25H,11-12,14H2,1-3H3/t17-,20?,22-,24?/m1/s1
InChIKeyRGBZMOIEEIFXBK-LKNFMUQFSA-N
MW440.57 g/mol
LogP3.81
Rot. Bonds5

About [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate

[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate (PubChem CID 57059260) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate
PubChem CID57059260
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate
SMILESCOC(OS(=O)(=O)c1ccc(C)cc1)[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C24H28N2O4S/c1-15-7-9-18(10-8-15)31(27,28)30-24(29-3)17-11-20-19-5-4-6-21-23(19)16(13-25-21)12-22(20)26(2)14-17/h4-10,13,17,20,22,24-25H,11-12,14H2,1-3H3/t17-,20?,22-,24?/m1/s1
InChIKeyRGBZMOIEEIFXBK-LKNFMUQFSA-N
XLogP3.81
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
2-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(3-methyl-1,2-thiazol-5-yl)acetamide
CID 70485101
[(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
2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 10364519
(6aR,9R,10aR)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;hydrochloride
CID 21154393
3-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-hydroxy-1H-imidazol-2-one
CID 57299384
2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide
CID 70485321
4-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-1-aminopiperazine-2,6-dione
CID 70418798
1-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]pyrrole-2,5-diol
CID 57141057
N'-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetohydrazide
CID 57020678
(6aR,9R,10aR)-7-methyl-9-(tetrazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 10040940
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522

Frequently Asked Questions

What is the IUPAC name of [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate?
The IUPAC name of [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate (CID 57059260) is [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate is COC(OS(=O)(=O)c1ccc(C)cc1)[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate?
The InChIKey is RGBZMOIEEIFXBK-LKNFMUQFSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-15-7-9-18(10-8-15)31(27,28)30-24(29-3)17-11-20-19-5-4-6-21-23(19)16(13-25-21)12-22(20)26(2)14-17/h4-10,13,17,20,22,24-25H,11-12,14H2,1-3H3/t17-,20?,22-,24?/m1/s1.
What are the key properties of [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate?
[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate has a molecular weight of 440.57 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57059260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).