5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate

C20H18Br2IN3O2 — CID 160911160

IUPAC5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
SMILESBrc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrIN2O2.C8H6BrN/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16;9-8-2-1-6-4-10-5-7(6)3-8/h4-6H,1-3H3;1-3,5H,4H2
InChIKeySQUKWTVENALPDW-UHFFFAOYSA-N
MW619.10 g/mol
LogP6.57
Rot. Bonds

About 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate

5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate (PubChem CID 160911160) has the molecular formula C20H18Br2IN3O2 and a molecular weight of 619.10 g/mol. Its IUPAC name is 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Name5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
PubChem CID160911160
Molecular FormulaC20H18Br2IN3O2
Molecular Weight619.10 g/mol
Exact Mass616.88
IUPAC Name5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
SMILESBrc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrIN2O2.C8H6BrN/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16;9-8-2-1-6-4-10-5-7(6)3-8/h4-6H,1-3H3;1-3,5H,4H2
InChIKeySQUKWTVENALPDW-UHFFFAOYSA-N
XLogP6.57
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.10
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1H-indazole, N1-BOC protected
CID 22832025
6-Bromo-1H-indazole, N1-BOC protected
CID 37819135
tert-Butyl 5-bromo-3-iodo-1H-indazole-1-carboxylate
CID 53439660
1-Boc-5-bromo-6-fluoro-3-methyl-1H-indazole
CID 53408119
tert-butyl 5-bromo-3-(4-fluorophenyl)-1H-indazole-1-carboxylate
CID 71295502
Butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate
CID 71295697
5-Bromo-1-Boc-6-fluoro-1H-indazole
CID 129949853
Tert-butyl 5-bromo-6-fluoro-3-iodo-1H-indazole-1-carboxylate
CID 129973962
Tert-butyl 5-bromo-4-fluoroindazole-1-carboxylate
CID 164842640
Tert-butyl 5-bromo-7-fluoro-3-methylindazole-1-carboxylate
CID 176271351
Tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate
CID 101165541
tert-Butyl 5-bromo-3-(trifluoromethyl)-1H-indazole-1-carboxylate
CID 72942514

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate?
The IUPAC name of 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate (CID 160911160) is 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate.
What is the SMILES notation for 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate?
The canonical SMILES for 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate is Brc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate?
The InChIKey is SQUKWTVENALPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O2.C8H6BrN/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16;9-8-2-1-6-4-10-5-7(6)3-8/h4-6H,1-3H3;1-3,5H,4H2.
What are the key properties of 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate?
5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate has a molecular weight of 619.10 g/mol, XLogP of 6.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 160911160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).