(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine

C24H27BrN2O2S — CID 71431392

IUPAC(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2C[C@H](C(C)Br)CC[C@@H]32)cc1
InChIInChI=1S/C24H27BrN2O2S/c1-16-7-10-19(11-8-16)30(28,29)27-22-6-4-3-5-20(22)21-13-14-26-15-18(17(2)25)9-12-23(26)24(21)27/h3-8,10-11,17-18,23H,9,12-15H2,1-2H3/t17?,18-,23+/m1/s1
InChIKeyYKPCSYZUBGHCIJ-GTGLXDFNSA-N
MW487.46 g/mol
LogP5.28
Rot. Bonds3

About (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine

(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine (PubChem CID 71431392) has the molecular formula C24H27BrN2O2S and a molecular weight of 487.46 g/mol. Its IUPAC name is (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine.

Molecular Properties

Compound Name(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
PubChem CID71431392
Molecular FormulaC24H27BrN2O2S
Molecular Weight487.46 g/mol
Exact Mass486.10
IUPAC Name(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2C[C@H](C(C)Br)CC[C@@H]32)cc1
InChIInChI=1S/C24H27BrN2O2S/c1-16-7-10-19(11-8-16)30(28,29)27-22-6-4-3-5-20(22)21-13-14-26-15-18(17(2)25)9-12-23(26)24(21)27/h3-8,10-11,17-18,23H,9,12-15H2,1-2H3/t17?,18-,23+/m1/s1
InChIKeyYKPCSYZUBGHCIJ-GTGLXDFNSA-N
XLogP5.28
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101428295
2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 15953557
(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban
CID 11734917
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
(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione
CID 11072096
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(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
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
4-methyl-3-(4-methylphenyl)sulfonyl-1,2-dihydropyrrolo[2,3-b]indole
CID 134957407
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262

Frequently Asked Questions

What is the IUPAC name of (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The IUPAC name of (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine (CID 71431392) is (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine.
What is the SMILES notation for (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The canonical SMILES for (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2C[C@H](C(C)Br)CC[C@@H]32)cc1.
What is the InChIKey of (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The InChIKey is YKPCSYZUBGHCIJ-GTGLXDFNSA-N. The full InChI is InChI=1S/C24H27BrN2O2S/c1-16-7-10-19(11-8-16)30(28,29)27-22-6-4-3-5-20(22)21-13-14-26-15-18(17(2)25)9-12-23(26)24(21)27/h3-8,10-11,17-18,23H,9,12-15H2,1-2H3/t17?,18-,23+/m1/s1.
What are the key properties of (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine has a molecular weight of 487.46 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine is sourced from PubChem (CID 71431392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).