[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate

C17H21ClN2O3S — CID 88812486

IUPAC[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
SMILESCN1CC(COS(C)(=O)=O)C[C@H]2c3cccc4[nH]c(Cl)c(c34)C[C@@H]21
InChIInChI=1S/C17H21ClN2O3S/c1-20-8-10(9-23-24(2,21)22)6-12-11-4-3-5-14-16(11)13(7-15(12)20)17(18)19-14/h3-5,10,12,15,19H,6-9H2,1-2H3/t10?,12-,15-/m0/s1
InChIKeyOYASXKRMTVLBBB-QKHYJBKJSA-N
MW368.89 g/mol
LogP2.76
Rot. Bonds3

About [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate

[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate (PubChem CID 88812486) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
PubChem CID88812486
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
SMILESCN1CC(COS(C)(=O)=O)C[C@H]2c3cccc4[nH]c(Cl)c(c34)C[C@@H]21
InChIInChI=1S/C17H21ClN2O3S/c1-20-8-10(9-23-24(2,21)22)6-12-11-4-3-5-14-16(11)13(7-15(12)20)17(18)19-14/h3-5,10,12,15,19H,6-9H2,1-2H3/t10?,12-,15-/m0/s1
InChIKeyOYASXKRMTVLBBB-QKHYJBKJSA-N
XLogP2.76
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate with MolForge

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Related Compounds

[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methyl carbonate
CID 70628113
(6aR)-9-(bromomethyl)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 54476679
2-[(6aR,9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 22812435
(6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 3074808
(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid
CID 70042103
[(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate
CID 88785394
3-[(9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 59144707
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azetidine-1-carboxylate
CID 70591508
(6aR,9S,10aR)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 14277600
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
1-[[(6aR,9R)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazolidine-2,4-dione
CID 70424433
[(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

Frequently Asked Questions

What is the IUPAC name of [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate?
The IUPAC name of [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate (CID 88812486) is [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate.
What is the SMILES notation for [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate?
The canonical SMILES for [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate is CN1CC(COS(C)(=O)=O)C[C@H]2c3cccc4[nH]c(Cl)c(c34)C[C@@H]21.
What is the InChIKey of [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate?
The InChIKey is OYASXKRMTVLBBB-QKHYJBKJSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-20-8-10(9-23-24(2,21)22)6-12-11-4-3-5-14-16(11)13(7-15(12)20)17(18)19-14/h3-5,10,12,15,19H,6-9H2,1-2H3/t10?,12-,15-/m0/s1.
What are the key properties of [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate?
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate has a molecular weight of 368.89 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate is sourced from PubChem (CID 88812486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).