benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

C26H21F2N3O2 — CID 146486316

IUPACbenzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCC(C)c1cc2c(F)c3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H21F2N3O2/c1-16(2)22-13-21-23(30(22)20-10-8-19(27)9-11-20)12-18-14-29-31(25(18)24(21)28)26(32)33-15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3
InChIKeyKZLXKIANKSUDMU-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.57
Rot. Bonds4

About benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486316) has the molecular formula C26H21F2N3O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486316
Molecular FormulaC26H21F2N3O2
Molecular Weight445.47 g/mol
Exact Mass445.16
IUPAC Namebenzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCC(C)c1cc2c(F)c3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H21F2N3O2/c1-16(2)22-13-21-23(30(22)20-10-8-19(27)9-11-20)12-18-14-29-31(25(18)24(21)28)26(32)33-15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3
InChIKeyKZLXKIANKSUDMU-UHFFFAOYSA-N
XLogP6.57
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146486316) is benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is CC(C)c1cc2c(F)c3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1ccc(F)cc1.
What is the InChIKey of benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is KZLXKIANKSUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2/c1-16(2)22-13-21-23(30(22)20-10-8-19(27)9-11-20)12-18-14-29-31(25(18)24(21)28)26(32)33-15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3.
What are the key properties of benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).