benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate

C22H16BrF2N3O3 — CID 171577730

IUPACbenzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate
SMILESCOc1cc(Nc2cc3cnn(C(=O)OCc4ccccc4)c3c(F)c2Br)ccc1F
InChIInChI=1S/C22H16BrF2N3O3/c1-30-18-10-15(7-8-16(18)24)27-17-9-14-11-26-28(21(14)20(25)19(17)23)22(29)31-12-13-5-3-2-4-6-13/h2-11,27H,12H2,1H3
InChIKeyBKKMBJIAMRRZRW-UHFFFAOYSA-N
MW488.29 g/mol
LogP6.01
Rot. Bonds5

About benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate

benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate (PubChem CID 171577730) has the molecular formula C22H16BrF2N3O3 and a molecular weight of 488.29 g/mol. Its IUPAC name is benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate
PubChem CID171577730
Molecular FormulaC22H16BrF2N3O3
Molecular Weight488.29 g/mol
Exact Mass487.03
IUPAC Namebenzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate
SMILESCOc1cc(Nc2cc3cnn(C(=O)OCc4ccccc4)c3c(F)c2Br)ccc1F
InChIInChI=1S/C22H16BrF2N3O3/c1-30-18-10-15(7-8-16(18)24)27-17-9-14-11-26-28(21(14)20(25)19(17)23)22(29)31-12-13-5-3-2-4-6-13/h2-11,27H,12H2,1H3
InChIKeyBKKMBJIAMRRZRW-UHFFFAOYSA-N
XLogP6.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate?
The IUPAC name of benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate (CID 171577730) is benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate is COc1cc(Nc2cc3cnn(C(=O)OCc4ccccc4)c3c(F)c2Br)ccc1F.
What is the InChIKey of benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate?
The InChIKey is BKKMBJIAMRRZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF2N3O3/c1-30-18-10-15(7-8-16(18)24)27-17-9-14-11-26-28(21(14)20(25)19(17)23)22(29)31-12-13-5-3-2-4-6-13/h2-11,27H,12H2,1H3.
What are the key properties of benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate?
benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate has a molecular weight of 488.29 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-7-fluoro-5-(4-fluoro-3-methoxyanilino)indazole-1-carboxylate is sourced from PubChem (CID 171577730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).