(5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

C40H48N4O4S2 — CID 162082155

IUPAC(5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCC1CNCC(C)[C@@H]2c3cc(S(=O)(=O)c4ccccc4)ccc3N[C@H]12.CC1C[C@@H]2Nc3ccc(S(=O)(=O)c4ccccc4)cc3[C@H]2CC(C)N1
InChIInChI=1S/2C20H24N2O2S/c1-13-11-21-12-14(2)20-19(13)17-10-16(8-9-18(17)22-20)25(23,24)15-6-4-3-5-7-15;1-13-10-17-18-12-16(25(23,24)15-6-4-3-5-7-15)8-9-19(18)22-20(17)11-14(2)21-13/h3-10,13-14,19-22H,11-12H2,1-2H3;3-9,12-14,17,20-22H,10-11H2,1-2H3/t13?,14?,19-,20-;13?,14?,17-,20+/m11/s1
InChIKeyZCMFHSMKVTXJMO-SYLHULRLSA-N
MW712.98 g/mol
LogP6.83
Rot. Bonds4

About (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

(5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 162082155) has the molecular formula C40H48N4O4S2 and a molecular weight of 712.98 g/mol. Its IUPAC name is (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID162082155
Molecular FormulaC40H48N4O4S2
Molecular Weight712.98 g/mol
Exact Mass712.31
IUPAC Name(5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCC1CNCC(C)[C@@H]2c3cc(S(=O)(=O)c4ccccc4)ccc3N[C@H]12.CC1C[C@@H]2Nc3ccc(S(=O)(=O)c4ccccc4)cc3[C@H]2CC(C)N1
InChIInChI=1S/2C20H24N2O2S/c1-13-11-21-12-14(2)20-19(13)17-10-16(8-9-18(17)22-20)25(23,24)15-6-4-3-5-7-15;1-13-10-17-18-12-16(25(23,24)15-6-4-3-5-7-15)8-9-19(18)22-20(17)11-14(2)21-13/h3-10,13-14,19-22H,11-12H2,1-2H3;3-9,12-14,17,20-22H,10-11H2,1-2H3/t13?,14?,19-,20-;13?,14?,17-,20+/m11/s1
InChIKeyZCMFHSMKVTXJMO-SYLHULRLSA-N
XLogP6.83
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-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 (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 162082155) is (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is CC1CNCC(C)[C@@H]2c3cc(S(=O)(=O)c4ccccc4)ccc3N[C@H]12.CC1C[C@@H]2Nc3ccc(S(=O)(=O)c4ccccc4)cc3[C@H]2CC(C)N1.
What is the InChIKey of (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is ZCMFHSMKVTXJMO-SYLHULRLSA-N. The full InChI is InChI=1S/2C20H24N2O2S/c1-13-11-21-12-14(2)20-19(13)17-10-16(8-9-18(17)22-20)25(23,24)15-6-4-3-5-7-15;1-13-10-17-18-12-16(25(23,24)15-6-4-3-5-7-15)8-9-19(18)22-20(17)11-14(2)21-13/h3-10,13-14,19-22H,11-12H2,1-2H3;3-9,12-14,17,20-22H,10-11H2,1-2H3/t13?,14?,19-,20-;13?,14?,17-,20+/m11/s1.
What are the key properties of (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
(5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 712.98 g/mol, XLogP of 6.83, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 162082155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).