2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole

C25H22N2O2S — CID 51357705

IUPAC2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)c3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C25H22N2O2S/c1-18-11-13-20(14-12-18)30(28,29)27-16-15-21(19-7-3-2-4-8-19)25-22-9-5-6-10-23(22)26-24(25)17-27/h2-15,26H,16-17H2,1H3
InChIKeyVVSRHCOURJXQGP-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.11
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole

2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole (PubChem CID 51357705) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole
PubChem CID51357705
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)c3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C25H22N2O2S/c1-18-11-13-20(14-12-18)30(28,29)27-16-15-21(19-7-3-2-4-8-19)25-22-9-5-6-10-23(22)26-24(25)17-27/h2-15,26H,16-17H2,1H3
InChIKeyVVSRHCOURJXQGP-UHFFFAOYSA-N
XLogP5.11
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 20867201
3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-1H-indole
CID 20867214
6-chloro-2-(4-methylphenyl)sulfonyl-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one
CID 101146741
3-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrole
CID 135020021
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
CID 132849999
3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-1H-indole
CID 113086831
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene
CID 177442361
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
CID 138964199

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole (CID 51357705) is 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole is Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)c3c([nH]c4ccccc34)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole?
The InChIKey is VVSRHCOURJXQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-18-11-13-20(14-12-18)30(28,29)27-16-15-21(19-7-3-2-4-8-19)25-22-9-5-6-10-23(22)26-24(25)17-27/h2-15,26H,16-17H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole?
2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole has a molecular weight of 414.53 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole is sourced from PubChem (CID 51357705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).