tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

C24H25FIN3O2 — CID 146521977

IUPACtert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C(C)C)c(I)c3cc4c(cnn4C(=O)OC(C)(C)C)cc32)ccc1F
InChIInChI=1S/C24H25FIN3O2/c1-13(2)22-21(26)17-11-19-15(12-27-29(19)23(30)31-24(4,5)6)10-20(17)28(22)16-7-8-18(25)14(3)9-16/h7-13H,1-6H3
InChIKeyJWLJVMJYOKBYNP-UHFFFAOYSA-N
MW533.39 g/mol
LogP6.94
Rot. Bonds2

About tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146521977) has the molecular formula C24H25FIN3O2 and a molecular weight of 533.39 g/mol. Its IUPAC name is tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146521977
Molecular FormulaC24H25FIN3O2
Molecular Weight533.39 g/mol
Exact Mass533.10
IUPAC Nametert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C(C)C)c(I)c3cc4c(cnn4C(=O)OC(C)(C)C)cc32)ccc1F
InChIInChI=1S/C24H25FIN3O2/c1-13(2)22-21(26)17-11-19-15(12-27-29(19)23(30)31-24(4,5)6)10-20(17)28(22)16-7-8-18(25)14(3)9-16/h7-13H,1-6H3
InChIKeyJWLJVMJYOKBYNP-UHFFFAOYSA-N
XLogP6.94
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.39
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146521977) is tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is Cc1cc(-n2c(C(C)C)c(I)c3cc4c(cnn4C(=O)OC(C)(C)C)cc32)ccc1F.
What is the InChIKey of tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is JWLJVMJYOKBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FIN3O2/c1-13(2)22-21(26)17-11-19-15(12-27-29(19)23(30)31-24(4,5)6)10-20(17)28(22)16-7-8-18(25)14(3)9-16/h7-13H,1-6H3.
What are the key properties of tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 533.39 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146521977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).