7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione

C24H20N2O5S — CID 44818973

IUPAC7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione
SMILESCOc1ccc(C2CNC3=C2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1
InChIInChI=1S/C24H20N2O5S/c1-14-3-9-17(10-4-14)32(29,30)26-12-11-18-22(26)24(28)20-19(13-25-21(20)23(18)27)15-5-7-16(31-2)8-6-15/h3-12,19,25H,13H2,1-2H3
InChIKeyWJJRLJVHTQEQHW-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.06
Rot. Bonds4

About 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione

7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione (PubChem CID 44818973) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione
PubChem CID44818973
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione
SMILESCOc1ccc(C2CNC3=C2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1
InChIInChI=1S/C24H20N2O5S/c1-14-3-9-17(10-4-14)32(29,30)26-12-11-18-22(26)24(28)20-19(13-25-21(20)23(18)27)15-5-7-16(31-2)8-6-15/h3-12,19,25H,13H2,1-2H3
InChIKeyWJJRLJVHTQEQHW-UHFFFAOYSA-N
XLogP3.06
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione?
The IUPAC name of 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione (CID 44818973) is 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione is COc1ccc(C2CNC3=C2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione?
The InChIKey is WJJRLJVHTQEQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-14-3-9-17(10-4-14)32(29,30)26-12-11-18-22(26)24(28)20-19(13-25-21(20)23(18)27)15-5-7-16(31-2)8-6-15/h3-12,19,25H,13H2,1-2H3.
What are the key properties of 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione?
7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione has a molecular weight of 448.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6,7-dihydro-5H-pyrrolo[2,3-f]indole-4,8-dione is sourced from PubChem (CID 44818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).