2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]

C36H36N2O5S2 — CID 122204438

IUPAC2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]
SMILESCc1ccc(S(=O)(=O)N2Cc3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)C3(CCOC(c4ccccc4C)C3)C2)cc1
InChIInChI=1S/C36H36N2O5S2/c1-25-12-16-28(17-13-25)44(39,40)37-23-33-35(36(24-37)20-21-43-34(22-36)30-9-5-4-8-27(30)3)31-10-6-7-11-32(31)38(33)45(41,42)29-18-14-26(2)15-19-29/h4-19,34H,20-24H2,1-3H3
InChIKeyUDKVOAFZCMNYSI-UHFFFAOYSA-N
MW640.83 g/mol
LogP6.80
Rot. Bonds5

About 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]

2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane] (PubChem CID 122204438) has the molecular formula C36H36N2O5S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane].

Molecular Properties

Compound Name2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]
PubChem CID122204438
Molecular FormulaC36H36N2O5S2
Molecular Weight640.83 g/mol
Exact Mass640.21
IUPAC Name2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]
SMILESCc1ccc(S(=O)(=O)N2Cc3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)C3(CCOC(c4ccccc4C)C3)C2)cc1
InChIInChI=1S/C36H36N2O5S2/c1-25-12-16-28(17-13-25)44(39,40)37-23-33-35(36(24-37)20-21-43-34(22-36)30-9-5-4-8-27(30)3)31-10-6-7-11-32(31)38(33)45(41,42)29-18-14-26(2)15-19-29/h4-19,34H,20-24H2,1-3H3
InChIKeyUDKVOAFZCMNYSI-UHFFFAOYSA-N
XLogP6.80
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]
CID 102234135
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
6-chloro-1-methyl-9-(4-methylphenyl)sulfonylcarbazole
CID 102042180
(4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one
CID 164682880
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
7-(4-methylphenyl)sulfonyl-5,6-dihydrobenzo[c]carbazole-1,4-dione
CID 132577368
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949524

Frequently Asked Questions

What is the IUPAC name of 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]?
The IUPAC name of 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane] (CID 122204438) is 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane].
What is the SMILES notation for 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]?
The canonical SMILES for 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane] is Cc1ccc(S(=O)(=O)N2Cc3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)C3(CCOC(c4ccccc4C)C3)C2)cc1.
What is the InChIKey of 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]?
The InChIKey is UDKVOAFZCMNYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O5S2/c1-25-12-16-28(17-13-25)44(39,40)37-23-33-35(36(24-37)20-21-43-34(22-36)30-9-5-4-8-27(30)3)31-10-6-7-11-32(31)38(33)45(41,42)29-18-14-26(2)15-19-29/h4-19,34H,20-24H2,1-3H3.
What are the key properties of 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]?
2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane] has a molecular weight of 640.83 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane] is sourced from PubChem (CID 122204438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).