6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate

C24H20Br2IN5O2 — CID 157285827

IUPAC6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate
SMILESBrc1ccc2c(-c3ccncc3)n[nH]c2c1.CC(C)(C)OC(=O)n1nc(I)c2ccc(Br)cc21
InChIInChI=1S/C12H12BrIN2O2.C12H8BrN3/c1-12(2,3)18-11(17)16-9-6-7(13)4-5-8(9)10(14)15-16;13-9-1-2-10-11(7-9)15-16-12(10)8-3-5-14-6-4-8/h4-6H,1-3H3;1-7H,(H,15,16)
InChIKeyBAFKLVYIBXNMNY-UHFFFAOYSA-N
MW697.17 g/mol
LogP7.57
Rot. Bonds1

About 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate

6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate (PubChem CID 157285827) has the molecular formula C24H20Br2IN5O2 and a molecular weight of 697.17 g/mol. Its IUPAC name is 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Name6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate
PubChem CID157285827
Molecular FormulaC24H20Br2IN5O2
Molecular Weight697.17 g/mol
Exact Mass694.90
IUPAC Name6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate
SMILESBrc1ccc2c(-c3ccncc3)n[nH]c2c1.CC(C)(C)OC(=O)n1nc(I)c2ccc(Br)cc21
InChIInChI=1S/C12H12BrIN2O2.C12H8BrN3/c1-12(2,3)18-11(17)16-9-6-7(13)4-5-8(9)10(14)15-16;13-9-1-2-10-11(7-9)15-16-12(10)8-3-5-14-6-4-8/h4-6H,1-3H3;1-7H,(H,15,16)
InChIKeyBAFKLVYIBXNMNY-UHFFFAOYSA-N
XLogP7.57
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.17
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide
CID 141764100
tert-butyl N-[2,2-bis(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 401205
tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate
CID 132819969
tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate
CID 21048676
tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-(4-fluoropiperidin-1-ylmethyl)-1H-indole-1-carboxylate
CID 59646572
(z)-[(4-Bromophenyl)-1-(t-butoxycarbonylhydrazono)methyl]bis(1h-indol-3-yl)methane
CID 138403097
(e)-1-[4-Bromophenyl-1-(t-butoxycarbonylhydrazono)methyl]bis(5-methyl-1h-indol-3-yl)methane
CID 138403102
(z)-1-[(4-Bromophenyl)-1-(t-butoxycarbonylhydrazono)methyl]bis(5-methyl-1h-indol-3-yl)methane
CID 138403103
(e)-1-[(4-Bromophenyl)-1-(t-butoxycarbonylhydrazono)methyl]bis(1-methyl-1h-indol-3-yl)methane
CID 138403104
(z)-1-[(4-Bromophenyl)-1-(t-butoxycarbonylhydrazono)methyl]bis(1-methyl-1h-indol-3-yl)methane
CID 138403105
tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate
CID 21048673
tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate
CID 21048674

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate?
The IUPAC name of 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate (CID 157285827) is 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate.
What is the SMILES notation for 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate?
The canonical SMILES for 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate is Brc1ccc2c(-c3ccncc3)n[nH]c2c1.CC(C)(C)OC(=O)n1nc(I)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate?
The InChIKey is BAFKLVYIBXNMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O2.C12H8BrN3/c1-12(2,3)18-11(17)16-9-6-7(13)4-5-8(9)10(14)15-16;13-9-1-2-10-11(7-9)15-16-12(10)8-3-5-14-6-4-8/h4-6H,1-3H3;1-7H,(H,15,16).
What are the key properties of 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate?
6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate has a molecular weight of 697.17 g/mol, XLogP of 7.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 157285827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).