benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C27H22FN3O3 — CID 146486279

IUPACbenzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCOC4)n3-c3ccc(F)cc3)cc21
InChIInChI=1S/C27H22FN3O3/c28-22-6-8-23(9-7-22)30-24(19-10-11-33-17-19)12-20-13-26-21(14-25(20)30)15-29-31(26)27(32)34-16-18-4-2-1-3-5-18/h1-9,12-15,19H,10-11,16-17H2
InChIKeyFCLHSXKKRVHVIU-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.81
Rot. Bonds4

About benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486279) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486279
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Namebenzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCOC4)n3-c3ccc(F)cc3)cc21
InChIInChI=1S/C27H22FN3O3/c28-22-6-8-23(9-7-22)30-24(19-10-11-33-17-19)12-20-13-26-21(14-25(20)30)15-29-31(26)27(32)34-16-18-4-2-1-3-5-18/h1-9,12-15,19H,10-11,16-17H2
InChIKeyFCLHSXKKRVHVIU-UHFFFAOYSA-N
XLogP5.81
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486279) is benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate is O=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCOC4)n3-c3ccc(F)cc3)cc21.
What is the InChIKey of benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is FCLHSXKKRVHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c28-22-6-8-23(9-7-22)30-24(19-10-11-33-17-19)12-20-13-26-21(14-25(20)30)15-29-31(26)27(32)34-16-18-4-2-1-3-5-18/h1-9,12-15,19H,10-11,16-17H2.
What are the key properties of benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).