[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate

C24H28N2O3S — CID 56632261

IUPAC[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC3c4cccc5c4c(cn5C)C[C@H]3N(C)C2)cc1
InChIInChI=1S/C24H28N2O3S/c1-16-7-9-19(10-8-16)30(27,28)29-15-17-11-21-20-5-4-6-22-24(20)18(14-26(22)3)12-23(21)25(2)13-17/h4-10,14,17,21,23H,11-13,15H2,1-3H3/t17-,21?,23-/m1/s1
InChIKeyNQOAVAOTTOTGFW-WSIWJVQDSA-N
MW424.57 g/mol
LogP3.85
Rot. Bonds4

About [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate

[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate (PubChem CID 56632261) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
PubChem CID56632261
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC3c4cccc5c4c(cn5C)C[C@H]3N(C)C2)cc1
InChIInChI=1S/C24H28N2O3S/c1-16-7-9-19(10-8-16)30(27,28)29-15-17-11-21-20-5-4-6-22-24(20)18(14-26(22)3)12-23(21)25(2)13-17/h4-10,14,17,21,23H,11-13,15H2,1-3H3/t17-,21?,23-/m1/s1
InChIKeyNQOAVAOTTOTGFW-WSIWJVQDSA-N
XLogP3.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

(6aR,9S)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 54418825
benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate
CID 91507582
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate
CID 57059260
benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate
CID 70303848
(6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 56619314
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 169121092
N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine
CID 57261739
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
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

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate (CID 56632261) is [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC3c4cccc5c4c(cn5C)C[C@H]3N(C)C2)cc1.
What is the InChIKey of [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NQOAVAOTTOTGFW-WSIWJVQDSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-7-9-19(10-8-16)30(27,28)29-15-17-11-21-20-5-4-6-22-24(20)18(14-26(22)3)12-23(21)25(2)13-17/h4-10,14,17,21,23H,11-13,15H2,1-3H3/t17-,21?,23-/m1/s1.
What are the key properties of [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate?
[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 424.57 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 56632261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).