benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate

C34H27F2N3O3 — CID 155285120

IUPACbenzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1
InChIInChI=1S/C34H27F2N3O3/c35-26-10-12-27(13-11-26)39-28-18-25-19-37-38-32(25)31(36)30(28)29(33(39)23-14-16-41-17-15-23)22-6-8-24(9-7-22)34(40)42-20-21-4-2-1-3-5-21/h1-13,18-19,23H,14-17,20H2,(H,37,38)
InChIKeyRJKRVNLQOFIUCF-UHFFFAOYSA-N
MW563.60 g/mol
LogP7.70
Rot. Bonds6

About benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate

benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285120) has the molecular formula C34H27F2N3O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285120
Molecular FormulaC34H27F2N3O3
Molecular Weight563.60 g/mol
Exact Mass563.20
IUPAC Namebenzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1
InChIInChI=1S/C34H27F2N3O3/c35-26-10-12-27(13-11-26)39-28-18-25-19-37-38-32(25)31(36)30(28)29(33(39)23-14-16-41-17-15-23)22-6-8-24(9-7-22)34(40)42-20-21-4-2-1-3-5-21/h1-13,18-19,23H,14-17,20H2,(H,37,38)
InChIKeyRJKRVNLQOFIUCF-UHFFFAOYSA-N
XLogP7.70
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285120) is benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is O=C(OCc1ccccc1)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1.
What is the InChIKey of benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is RJKRVNLQOFIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N3O3/c35-26-10-12-27(13-11-26)39-28-18-25-19-37-38-32(25)31(36)30(28)29(33(39)23-14-16-41-17-15-23)22-6-8-24(9-7-22)34(40)42-20-21-4-2-1-3-5-21/h1-13,18-19,23H,14-17,20H2,(H,37,38).
What are the key properties of benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 563.60 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).