(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

C38H44N4O4S2 — CID 158178543

IUPAC(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)cc1.Cc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)c1
InChIInChI=1S/2C19H22N2O2S/c1-13-2-4-14(5-3-13)24(22,23)15-6-7-18-17(12-15)16-8-10-20-11-9-19(16)21-18;1-13-3-2-4-14(11-13)24(22,23)15-5-6-18-17(12-15)16-7-9-20-10-8-19(16)21-18/h2-7,12,16,19-21H,8-11H2,1H3;2-6,11-12,16,19-21H,7-10H2,1H3/t2*16-,19-/m11/s1
InChIKeyFYHGWFXOAGKFHN-QSBRABJBSA-N
MW684.93 g/mol
LogP6.18
Rot. Bonds4

About (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 158178543) has the molecular formula C38H44N4O4S2 and a molecular weight of 684.93 g/mol. Its IUPAC name is (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID158178543
Molecular FormulaC38H44N4O4S2
Molecular Weight684.93 g/mol
Exact Mass684.28
IUPAC Name(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)cc1.Cc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)c1
InChIInChI=1S/2C19H22N2O2S/c1-13-2-4-14(5-3-13)24(22,23)15-6-7-18-17(12-15)16-8-10-20-11-9-19(16)21-18;1-13-3-2-4-14(11-13)24(22,23)15-5-6-18-17(12-15)16-7-9-20-10-8-19(16)21-18/h2-7,12,16,19-21H,8-11H2,1H3;2-6,11-12,16,19-21H,7-10H2,1H3/t2*16-,19-/m11/s1
InChIKeyFYHGWFXOAGKFHN-QSBRABJBSA-N
XLogP6.18
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.93
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole with MolForge

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Related Compounds

(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-6-methyl-2,3,4,5,5a,10b-hexahydro-1H-azepino[4,5-b]indole
CID 9925063
(5aS,10bS)-9-(3-fluorophenyl)sulfonyl-6-methyl-2,3,4,5,5a,10b-hexahydro-1H-azepino[4,5-b]indole
CID 9925064
(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 9946187
(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-2-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 9946992
(5aS,10bS)-9-(3-fluorophenyl)sulfonyl-2-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 9968858
(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 9969658
(5aR,10bS)-3-ethyl-9-(3-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
CID 9969659
(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-4,6-dimethyl-2,3,4,5,5a,10b-hexahydro-1H-azepino[4,5-b]indole
CID 9969660
(5aR,10bS)-9-(4-fluorophenyl)sulfonyl-5,6-dimethyl-2,3,4,5,5a,10b-hexahydro-1H-azepino[4,5-b]indole
CID 9969661
(5aS,10bS)-9-(3-fluorophenyl)sulfonyl-1,6-dimethyl-2,3,4,5,5a,10b-hexahydro-1H-azepino[4,5-b]indole
CID 9969662
(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
CID 10109176
(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
CID 10109955

Frequently Asked Questions

What is the IUPAC name of (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 158178543) is (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is Cc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)cc1.Cc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)c1.
What is the InChIKey of (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is FYHGWFXOAGKFHN-QSBRABJBSA-N. The full InChI is InChI=1S/2C19H22N2O2S/c1-13-2-4-14(5-3-13)24(22,23)15-6-7-18-17(12-15)16-8-10-20-11-9-19(16)21-18;1-13-3-2-4-14(11-13)24(22,23)15-5-6-18-17(12-15)16-7-9-20-10-8-19(16)21-18/h2-7,12,16,19-21H,8-11H2,1H3;2-6,11-12,16,19-21H,7-10H2,1H3/t2*16-,19-/m11/s1.
What are the key properties of (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 684.93 g/mol, XLogP of 6.18, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 158178543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).