(6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline

C21H22N2O2S — CID 67753197

IUPAC(6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
SMILESCc1[nH]c2cccc3c2c1C(S(=O)(=O)c1ccccc1)[C@H]1NCCCC31
InChIInChI=1S/C21H22N2O2S/c1-13-18-19-15(9-5-11-17(19)23-13)16-10-6-12-22-20(16)21(18)26(24,25)14-7-3-2-4-8-14/h2-5,7-9,11,16,20-23H,6,10,12H2,1H3/t16?,20-,21?/m0/s1
InChIKeyHHFXZFUKDDEODC-WJAMPBCPSA-N
MW366.49 g/mol
LogP3.84
Rot. Bonds2

About (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline

(6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline (PubChem CID 67753197) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
PubChem CID67753197
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
SMILESCc1[nH]c2cccc3c2c1C(S(=O)(=O)c1ccccc1)[C@H]1NCCCC31
InChIInChI=1S/C21H22N2O2S/c1-13-18-19-15(9-5-11-17(19)23-13)16-10-6-12-22-20(16)21(18)26(24,25)14-7-3-2-4-8-14/h2-5,7-9,11,16,20-23H,6,10,12H2,1H3/t16?,20-,21?/m0/s1
InChIKeyHHFXZFUKDDEODC-WJAMPBCPSA-N
XLogP3.84
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline with MolForge

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Related Compounds

[(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol
CID 87704117
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-5-carbaldehyde
CID 88506814
(6aR,10aR)-5-ethenyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 57138620
3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087336
3-(benzenesulfonyl)piperidine;ethane
CID 142376077
(6aR)-5-ethoxy-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 67571263
(6aR)-5-propoxy-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 54164503
ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate
CID 70424226
CID 67851799
CID 67851799
8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 163407957
2-[methyl(diphenyl)-λ4-sulfanyl]-1-pyrrolidin-2-ylethanone
CID 169145096
(2R)-2-(3-methylsulfonylphenyl)pyrrolidine;hydrochloride
CID 162344454

Frequently Asked Questions

What is the IUPAC name of (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline?
The IUPAC name of (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline (CID 67753197) is (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline.
What is the SMILES notation for (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline?
The canonical SMILES for (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline is Cc1[nH]c2cccc3c2c1C(S(=O)(=O)c1ccccc1)[C@H]1NCCCC31.
What is the InChIKey of (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline?
The InChIKey is HHFXZFUKDDEODC-WJAMPBCPSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13-18-19-15(9-5-11-17(19)23-13)16-10-6-12-22-20(16)21(18)26(24,25)14-7-3-2-4-8-14/h2-5,7-9,11,16,20-23H,6,10,12H2,1H3/t16?,20-,21?/m0/s1.
What are the key properties of (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline?
(6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline has a molecular weight of 366.49 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline is sourced from PubChem (CID 67753197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).