2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole

C24H19FN2O2S — CID 139183153

IUPAC2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole
SMILESC=CCn1c2ccccc2c2c3cc(F)ccc3n(S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C24H19FN2O2S/c1-3-14-26-21-7-5-4-6-19(21)23-20-15-17(25)10-13-22(20)27(24(23)26)30(28,29)18-11-8-16(2)9-12-18/h3-13,15H,1,14H2,2H3
InChIKeyDJYYFYVPBDBFRU-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.62
Rot. Bonds4

About 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole

2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole (PubChem CID 139183153) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole.

Molecular Properties

Compound Name2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole
PubChem CID139183153
Molecular FormulaC24H19FN2O2S
Molecular Weight418.49 g/mol
Exact Mass418.12
IUPAC Name2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole
SMILESC=CCn1c2ccccc2c2c3cc(F)ccc3n(S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C24H19FN2O2S/c1-3-14-26-21-7-5-4-6-19(21)23-20-15-17(25)10-13-22(20)27(24(23)26)30(28,29)18-11-8-16(2)9-12-18/h3-13,15H,1,14H2,2H3
InChIKeyDJYYFYVPBDBFRU-UHFFFAOYSA-N
XLogP5.62
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole?
The IUPAC name of 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole (CID 139183153) is 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole.
What is the SMILES notation for 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole?
The canonical SMILES for 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole is C=CCn1c2ccccc2c2c3cc(F)ccc3n(S(=O)(=O)c3ccc(C)cc3)c21.
What is the InChIKey of 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole?
The InChIKey is DJYYFYVPBDBFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c1-3-14-26-21-7-5-4-6-19(21)23-20-15-17(25)10-13-22(20)27(24(23)26)30(28,29)18-11-8-16(2)9-12-18/h3-13,15H,1,14H2,2H3.
What are the key properties of 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole?
2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole has a molecular weight of 418.49 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole is sourced from PubChem (CID 139183153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).