benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C29H26FN3O3 — CID 146486320

IUPACbenzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C3CCOCC3)cc3cc4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F
InChIInChI=1S/C29H26FN3O3/c1-19-13-24(7-8-25(19)30)32-26(21-9-11-35-12-10-21)14-22-15-28-23(16-27(22)32)17-31-33(28)29(34)36-18-20-5-3-2-4-6-20/h2-8,13-17,21H,9-12,18H2,1H3
InChIKeyGVCNJOHJTHBKSD-UHFFFAOYSA-N
MW483.54 g/mol
LogP6.51
Rot. Bonds4

About benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486320) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486320
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Namebenzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C3CCOCC3)cc3cc4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F
InChIInChI=1S/C29H26FN3O3/c1-19-13-24(7-8-25(19)30)32-26(21-9-11-35-12-10-21)14-22-15-28-23(16-27(22)32)17-31-33(28)29(34)36-18-20-5-3-2-4-6-20/h2-8,13-17,21H,9-12,18H2,1H3
InChIKeyGVCNJOHJTHBKSD-UHFFFAOYSA-N
XLogP6.51
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486320) is benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is Cc1cc(-n2c(C3CCOCC3)cc3cc4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F.
What is the InChIKey of benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is GVCNJOHJTHBKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-19-13-24(7-8-25(19)30)32-26(21-9-11-35-12-10-21)14-22-15-28-23(16-27(22)32)17-31-33(28)29(34)36-18-20-5-3-2-4-6-20/h2-8,13-17,21H,9-12,18H2,1H3.
What are the key properties of benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).