3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one

C24H26N2O4S — CID 101428295

IUPAC3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
SMILESCCC1(O)CN2CCc3c(n(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)C2CC1=O
InChIInChI=1S/C24H26N2O4S/c1-3-24(28)15-25-13-12-19-18-6-4-5-7-20(18)26(23(19)21(25)14-22(24)27)31(29,30)17-10-8-16(2)9-11-17/h4-11,21,28H,3,12-15H2,1-2H3
InChIKeyMREUHDHUSGVVAB-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.20
Rot. Bonds3

About 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one

3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one (PubChem CID 101428295) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
PubChem CID101428295
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
SMILESCCC1(O)CN2CCc3c(n(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)C2CC1=O
InChIInChI=1S/C24H26N2O4S/c1-3-24(28)15-25-13-12-19-18-6-4-5-7-20(18)26(23(19)21(25)14-22(24)27)31(29,30)17-10-8-16(2)9-11-17/h4-11,21,28H,3,12-15H2,1-2H3
InChIKeyMREUHDHUSGVVAB-UHFFFAOYSA-N
XLogP3.20
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
(3S,12bS)-3-ethyl-3-hydroxy-1,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 10755492
2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 15953557
(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione
CID 11072096
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine
CID 158189391
(1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol
CID 11730446
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
CID 102127651
(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban
CID 11734917

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one?
The IUPAC name of 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one (CID 101428295) is 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one.
What is the SMILES notation for 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one?
The canonical SMILES for 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one is CCC1(O)CN2CCc3c(n(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)C2CC1=O.
What is the InChIKey of 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one?
The InChIKey is MREUHDHUSGVVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-24(28)15-25-13-12-19-18-6-4-5-7-20(18)26(23(19)21(25)14-22(24)27)31(29,30)17-10-8-16(2)9-11-17/h4-11,21,28H,3,12-15H2,1-2H3.
What are the key properties of 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one?
3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one has a molecular weight of 438.55 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one is sourced from PubChem (CID 101428295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).