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

C38H44N4O6S2 — CID 159041465

IUPAC(5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCOc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)cc1.COc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)c1
InChIInChI=1S/2C19H22N2O3S/c1-24-13-2-4-14(5-3-13)25(22,23)15-6-7-18-17(12-15)16-8-10-20-11-9-19(16)21-18;1-24-13-3-2-4-14(11-13)25(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
InChIKeyJWCMZTGEYBGYNX-QSBRABJBSA-N
MW716.93 g/mol
LogP5.58
Rot. Bonds6

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

(5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 159041465) has the molecular formula C38H44N4O6S2 and a molecular weight of 716.93 g/mol. Its IUPAC name is (5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID159041465
Molecular FormulaC38H44N4O6S2
Molecular Weight716.93 g/mol
Exact Mass716.27
IUPAC Name(5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCOc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)cc1.COc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)c1
InChIInChI=1S/2C19H22N2O3S/c1-24-13-2-4-14(5-3-13)25(22,23)15-6-7-18-17(12-15)16-8-10-20-11-9-19(16)21-18;1-24-13-3-2-4-14(11-13)25(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
InChIKeyJWCMZTGEYBGYNX-QSBRABJBSA-N
XLogP5.58
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of (5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 159041465) is (5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for (5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for (5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is COc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)cc1.COc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCNCC[C@H]2N3)c1.
What is the InChIKey of (5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is JWCMZTGEYBGYNX-QSBRABJBSA-N. The full InChI is InChI=1S/2C19H22N2O3S/c1-24-13-2-4-14(5-3-13)25(22,23)15-6-7-18-17(12-15)16-8-10-20-11-9-19(16)21-18;1-24-13-3-2-4-14(11-13)25(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-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
(5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 716.93 g/mol, XLogP of 5.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 159041465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).