(5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole

C40H48N4O6S2 — CID 158260992

IUPAC(5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
SMILESCOc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCN(C)CC[C@@H]2N3)cc1.COc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCN(C)CC[C@@H]2N3)c1
InChIInChI=1S/2C20H24N2O3S/c1-22-11-9-17-18-13-16(7-8-19(18)21-20(17)10-12-22)26(23,24)15-5-3-14(25-2)4-6-15;1-22-10-8-17-18-13-16(6-7-19(18)21-20(17)9-11-22)26(23,24)15-5-3-4-14(12-15)25-2/h3-8,13,17,20-21H,9-12H2,1-2H3;3-7,12-13,17,20-21H,8-11H2,1-2H3/t2*17-,20+/m11/s1
InChIKeyGHWGXPJAZRERIW-POKRWLPLSA-N
MW744.98 g/mol
LogP6.26
Rot. Bonds6

About (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole

(5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole (PubChem CID 158260992) has the molecular formula C40H48N4O6S2 and a molecular weight of 744.98 g/mol. Its IUPAC name is (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name(5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
PubChem CID158260992
Molecular FormulaC40H48N4O6S2
Molecular Weight744.98 g/mol
Exact Mass744.30
IUPAC Name(5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
SMILESCOc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCN(C)CC[C@@H]2N3)cc1.COc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCN(C)CC[C@@H]2N3)c1
InChIInChI=1S/2C20H24N2O3S/c1-22-11-9-17-18-13-16(7-8-19(18)21-20(17)10-12-22)26(23,24)15-5-3-14(25-2)4-6-15;1-22-10-8-17-18-13-16(6-7-19(18)21-20(17)9-11-22)26(23,24)15-5-3-4-14(12-15)25-2/h3-8,13,17,20-21H,9-12H2,1-2H3;3-7,12-13,17,20-21H,8-11H2,1-2H3/t2*17-,20+/m11/s1
InChIKeyGHWGXPJAZRERIW-POKRWLPLSA-N
XLogP6.26
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole with MolForge

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Related Compounds

(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
(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
ethane;methanamine;6-(3-methoxyphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 143248357
[(1R)-6-(3-methoxyphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889892
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CID 145042418
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 715058
9-methoxy-3-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridine
CID 84627031
1-methoxy-3-(4-propylphenyl)sulfonylbenzene
CID 178027027
7-methoxy-2-methyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-amine
CID 115008380
7-methoxy-2-methyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The IUPAC name of (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole (CID 158260992) is (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole is COc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCN(C)CC[C@@H]2N3)cc1.COc1cccc(S(=O)(=O)c2ccc3c(c2)[C@H]2CCN(C)CC[C@@H]2N3)c1.
What is the InChIKey of (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The InChIKey is GHWGXPJAZRERIW-POKRWLPLSA-N. The full InChI is InChI=1S/2C20H24N2O3S/c1-22-11-9-17-18-13-16(7-8-19(18)21-20(17)10-12-22)26(23,24)15-5-3-14(25-2)4-6-15;1-22-10-8-17-18-13-16(6-7-19(18)21-20(17)9-11-22)26(23,24)15-5-3-4-14(12-15)25-2/h3-8,13,17,20-21H,9-12H2,1-2H3;3-7,12-13,17,20-21H,8-11H2,1-2H3/t2*17-,20+/m11/s1.
What are the key properties of (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
(5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole has a molecular weight of 744.98 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 158260992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).