methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

C29H19BrFN3O4S — CID 155285024

IUPACmethyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(Br)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C29H19BrFN3O4S/c1-38-29(35)19-9-7-18(8-10-19)27-24-16-25-20(17-32-34(25)39(36,37)23-5-3-2-4-6-23)15-26(24)33(28(27)30)22-13-11-21(31)12-14-22/h2-17H,1H3
InChIKeyXOOVFODOZIPPAL-UHFFFAOYSA-N
MW604.46 g/mol
LogP6.57
Rot. Bonds5

About methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285024) has the molecular formula C29H19BrFN3O4S and a molecular weight of 604.46 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285024
Molecular FormulaC29H19BrFN3O4S
Molecular Weight604.46 g/mol
Exact Mass603.03
IUPAC Namemethyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(Br)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C29H19BrFN3O4S/c1-38-29(35)19-9-7-18(8-10-19)27-24-16-25-20(17-32-34(25)39(36,37)23-5-3-2-4-6-23)15-26(24)33(28(27)30)22-13-11-21(31)12-14-22/h2-17H,1H3
InChIKeyXOOVFODOZIPPAL-UHFFFAOYSA-N
XLogP6.57
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.46
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285024) is methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(Br)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is XOOVFODOZIPPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrFN3O4S/c1-38-29(35)19-9-7-18(8-10-19)27-24-16-25-20(17-32-34(25)39(36,37)23-5-3-2-4-6-23)15-26(24)33(28(27)30)22-13-11-21(31)12-14-22/h2-17H,1H3.
What are the key properties of methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 604.46 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).