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

C27H24FN3O2 — CID 146486302

IUPACbenzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C(C)C)cc3cc4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F
InChIInChI=1S/C27H24FN3O2/c1-17(2)24-12-20-13-26-21(14-25(20)30(24)22-9-10-23(28)18(3)11-22)15-29-31(26)27(32)33-16-19-7-5-4-6-8-19/h4-15,17H,16H2,1-3H3
InChIKeyNOIRYVPUMMKDMN-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.74
Rot. Bonds4

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

benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486302) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486302
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Namebenzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C(C)C)cc3cc4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F
InChIInChI=1S/C27H24FN3O2/c1-17(2)24-12-20-13-26-21(14-25(20)30(24)22-9-10-23(28)18(3)11-22)15-29-31(26)27(32)33-16-19-7-5-4-6-8-19/h4-15,17H,16H2,1-3H3
InChIKeyNOIRYVPUMMKDMN-UHFFFAOYSA-N
XLogP6.74
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146486302) is benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is Cc1cc(-n2c(C(C)C)cc3cc4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F.
What is the InChIKey of benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is NOIRYVPUMMKDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-17(2)24-12-20-13-26-21(14-25(20)30(24)22-9-10-23(28)18(3)11-22)15-29-31(26)27(32)33-16-19-7-5-4-6-8-19/h4-15,17H,16H2,1-3H3.
What are the key properties of benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).