9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]

C36H35N3O4S2 — CID 102234135

IUPAC9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]
SMILESCC1=CC2(CN(S(=O)(=O)c3ccc(C)cc3)Cc3c2c2ccccc2n3Cc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C36H35N3O4S2/c1-26-13-17-30(18-14-26)44(40,41)37-24-34-35(32-11-7-8-12-33(32)38(34)23-29-9-5-4-6-10-29)36(25-37)21-28(3)22-39(36)45(42,43)31-19-15-27(2)16-20-31/h4-21H,22-25H2,1-3H3
InChIKeyQKAOENCRQJVSKH-UHFFFAOYSA-N
MW637.83 g/mol
LogP6.36
Rot. Bonds6

About 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]

9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole] (PubChem CID 102234135) has the molecular formula C36H35N3O4S2 and a molecular weight of 637.83 g/mol. Its IUPAC name is 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole].

Molecular Properties

Compound Name9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]
PubChem CID102234135
Molecular FormulaC36H35N3O4S2
Molecular Weight637.83 g/mol
Exact Mass637.21
IUPAC Name9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]
SMILESCC1=CC2(CN(S(=O)(=O)c3ccc(C)cc3)Cc3c2c2ccccc2n3Cc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C36H35N3O4S2/c1-26-13-17-30(18-14-26)44(40,41)37-24-34-35(32-11-7-8-12-33(32)38(34)23-29-9-5-4-6-10-29)36(25-37)21-28(3)22-39(36)45(42,43)31-19-15-27(2)16-20-31/h4-21H,22-25H2,1-3H3
InChIKeyQKAOENCRQJVSKH-UHFFFAOYSA-N
XLogP6.36
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 56.36
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-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]
CID 102234141
2'-(2-methylphenyl)-2,9-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-oxane]
CID 122204438
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
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
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
1-carbazol-9-yl-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 3601395
3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
CID 20932744
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-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]?
The IUPAC name of 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole] (CID 102234135) is 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole].
What is the SMILES notation for 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]?
The canonical SMILES for 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole] is CC1=CC2(CN(S(=O)(=O)c3ccc(C)cc3)Cc3c2c2ccccc2n3Cc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]?
The InChIKey is QKAOENCRQJVSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O4S2/c1-26-13-17-30(18-14-26)44(40,41)37-24-34-35(32-11-7-8-12-33(32)38(34)23-29-9-5-4-6-10-29)36(25-37)21-28(3)22-39(36)45(42,43)31-19-15-27(2)16-20-31/h4-21H,22-25H2,1-3H3.
What are the key properties of 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]?
9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole] has a molecular weight of 637.83 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole] is sourced from PubChem (CID 102234135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).