9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]

C39H39N3O4S2 — CID 102234141

IUPAC9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]
SMILESCc1ccc(S(=O)(=O)N2Cc3c(c4ccccc4n3Cc3ccccc3)C3(C=C4CCCCC4N3S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C39H39N3O4S2/c1-28-16-20-32(21-17-28)47(43,44)40-26-37-38(34-13-7-9-15-36(34)41(37)25-30-10-4-3-5-11-30)39(27-40)24-31-12-6-8-14-35(31)42(39)48(45,46)33-22-18-29(2)19-23-33/h3-5,7,9-11,13,15-24,35H,6,8,12,14,25-27H2,1-2H3
InChIKeyVWFFGXYEYGLJAS-UHFFFAOYSA-N
MW677.89 g/mol
LogP7.28
Rot. Bonds6

About 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]

9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole] (PubChem CID 102234141) has the molecular formula C39H39N3O4S2 and a molecular weight of 677.89 g/mol. Its IUPAC name is 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole].

Molecular Properties

Compound Name9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]
PubChem CID102234141
Molecular FormulaC39H39N3O4S2
Molecular Weight677.89 g/mol
Exact Mass677.24
IUPAC Name9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]
SMILESCc1ccc(S(=O)(=O)N2Cc3c(c4ccccc4n3Cc3ccccc3)C3(C=C4CCCCC4N3S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C39H39N3O4S2/c1-28-16-20-32(21-17-28)47(43,44)40-26-37-38(34-13-7-9-15-36(34)41(37)25-30-10-4-3-5-11-30)39(27-40)24-31-12-6-8-14-35(31)42(39)48(45,46)33-22-18-29(2)19-23-33/h3-5,7,9-11,13,15-24,35H,6,8,12,14,25-27H2,1-2H3
InChIKeyVWFFGXYEYGLJAS-UHFFFAOYSA-N
XLogP7.28
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]
CID 102234135
(4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]
CID 57413895
2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]
CID 122204438
(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one
CID 155936478
3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
CID 20932744
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 129319543
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]?
The IUPAC name of 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole] (CID 102234141) is 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole].
What is the SMILES notation for 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]?
The canonical SMILES for 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole] is Cc1ccc(S(=O)(=O)N2Cc3c(c4ccccc4n3Cc3ccccc3)C3(C=C4CCCCC4N3S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]?
The InChIKey is VWFFGXYEYGLJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O4S2/c1-28-16-20-32(21-17-28)47(43,44)40-26-37-38(34-13-7-9-15-36(34)41(37)25-30-10-4-3-5-11-30)39(27-40)24-31-12-6-8-14-35(31)42(39)48(45,46)33-22-18-29(2)19-23-33/h3-5,7,9-11,13,15-24,35H,6,8,12,14,25-27H2,1-2H3.
What are the key properties of 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]?
9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole] has a molecular weight of 677.89 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole] is sourced from PubChem (CID 102234141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).