benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

C26H22FN3O2 — CID 146486201

IUPACbenzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCC(C)c1cc2cc3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O2/c1-17(2)23-12-19-13-25-20(14-24(19)29(23)22-10-8-21(27)9-11-22)15-28-30(25)26(31)32-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3
InChIKeyZNWCLXNZTRVTMI-UHFFFAOYSA-N
MW427.48 g/mol
LogP6.43
Rot. Bonds4

About benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486201) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486201
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Namebenzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCC(C)c1cc2cc3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O2/c1-17(2)23-12-19-13-25-20(14-24(19)29(23)22-10-8-21(27)9-11-22)15-28-30(25)26(31)32-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3
InChIKeyZNWCLXNZTRVTMI-UHFFFAOYSA-N
XLogP6.43
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146486201) is benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is CC(C)c1cc2cc3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1ccc(F)cc1.
What is the InChIKey of benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is ZNWCLXNZTRVTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-17(2)23-12-19-13-25-20(14-24(19)29(23)22-10-8-21(27)9-11-22)15-28-30(25)26(31)32-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3.
What are the key properties of benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).