1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole

C25H21NO2S — CID 164667762

IUPAC1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3c2cc2ccccc2c3-c2ccccc2)cc1
InChIInChI=1S/C25H21NO2S/c1-18-11-13-21(14-12-18)29(27,28)26-16-15-23-24(26)17-20-9-5-6-10-22(20)25(23)19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3
InChIKeyDYHKXTFTAATBTE-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.57
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole

1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole (PubChem CID 164667762) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole
PubChem CID164667762
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3c2cc2ccccc2c3-c2ccccc2)cc1
InChIInChI=1S/C25H21NO2S/c1-18-11-13-21(14-12-18)29(27,28)26-16-15-23-24(26)17-20-9-5-6-10-22(20)25(23)19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3
InChIKeyDYHKXTFTAATBTE-UHFFFAOYSA-N
XLogP5.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole (CID 164667762) is 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole is Cc1ccc(S(=O)(=O)N2CCc3c2cc2ccccc2c3-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole?
The InChIKey is DYHKXTFTAATBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-18-11-13-21(14-12-18)29(27,28)26-16-15-23-24(26)17-20-9-5-6-10-22(20)25(23)19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole?
1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole has a molecular weight of 399.52 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole is sourced from PubChem (CID 164667762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).