5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole

C25H24FN3O2S — CID 155318368

IUPAC5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole
SMILESCc1ccc(S(=O)(=O)n2ncc3cc4c(cc(C(C)C)n4C4=CC=C(F)CC4)cc32)cc1
InChIInChI=1S/C25H24FN3O2S/c1-16(2)23-12-18-13-25-19(14-24(18)28(23)21-8-6-20(26)7-9-21)15-27-29(25)32(30,31)22-10-4-17(3)5-11-22/h4-6,8,10-16H,7,9H2,1-3H3
InChIKeyXPJYWANAYPJTMS-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.15
Rot. Bonds4

About 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole

5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole (PubChem CID 155318368) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole
PubChem CID155318368
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole
SMILESCc1ccc(S(=O)(=O)n2ncc3cc4c(cc(C(C)C)n4C4=CC=C(F)CC4)cc32)cc1
InChIInChI=1S/C25H24FN3O2S/c1-16(2)23-12-18-13-25-19(14-24(18)28(23)21-8-6-20(26)7-9-21)15-27-29(25)32(30,31)22-10-4-17(3)5-11-22/h4-6,8,10-16H,7,9H2,1-3H3
InChIKeyXPJYWANAYPJTMS-UHFFFAOYSA-N
XLogP6.15
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole (CID 155318368) is 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole is Cc1ccc(S(=O)(=O)n2ncc3cc4c(cc(C(C)C)n4C4=CC=C(F)CC4)cc32)cc1.
What is the InChIKey of 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole?
The InChIKey is XPJYWANAYPJTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-16(2)23-12-18-13-25-19(14-24(18)28(23)21-8-6-20(26)7-9-21)15-27-29(25)32(30,31)22-10-4-17(3)5-11-22/h4-6,8,10-16H,7,9H2,1-3H3.
What are the key properties of 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole?
5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole has a molecular weight of 449.55 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole is sourced from PubChem (CID 155318368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).