1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone

C27H28Br2F3IN4O4 — CID 161129163

IUPAC1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
SMILESCOCCCn1nc(Br)c2c(C(F)(F)F)cc(C(C)=O)cc21.COCCCn1nc(Br)c2c(I)cc(C(C)=O)cc21
InChIInChI=1S/C14H14BrF3N2O2.C13H14BrIN2O2/c1-8(21)9-6-10(14(16,17)18)12-11(7-9)20(19-13(12)15)4-3-5-22-2;1-8(18)9-6-10(15)12-11(7-9)17(16-13(12)14)4-3-5-19-2/h6-7H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyULYMVOVIVPWOSY-UHFFFAOYSA-N
MW816.25 g/mol
LogP7.70
Rot. Bonds10

About 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone

1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone (PubChem CID 161129163) has the molecular formula C27H28Br2F3IN4O4 and a molecular weight of 816.25 g/mol. Its IUPAC name is 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
PubChem CID161129163
Molecular FormulaC27H28Br2F3IN4O4
Molecular Weight816.25 g/mol
Exact Mass813.95
IUPAC Name1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
SMILESCOCCCn1nc(Br)c2c(C(F)(F)F)cc(C(C)=O)cc21.COCCCn1nc(Br)c2c(I)cc(C(C)=O)cc21
InChIInChI=1S/C14H14BrF3N2O2.C13H14BrIN2O2/c1-8(21)9-6-10(14(16,17)18)12-11(7-9)20(19-13(12)15)4-3-5-22-2;1-8(18)9-6-10(15)12-11(7-9)17(16-13(12)14)4-3-5-19-2/h6-7H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyULYMVOVIVPWOSY-UHFFFAOYSA-N
XLogP7.70
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.25
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-Bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
CID 89925465
2-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde
CID 157137868
1-[3-Bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
CID 161955008
1-[1-(3-Methoxypropyl)-3-methyl-4-(trifluoromethyl)indazol-6-yl]ethanone
CID 68308679
2-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde
CID 157137869
1-[3-Bromo-4-iodo-1-(3-methoxypropyl)-1H-indazol-6-yl]ethanone
CID 89925446
1-[3-Bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone
CID 117877538
1-[3-Bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane
CID 144588446
1-[3-Bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone
CID 158127768
1-[3-Bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone
CID 159729644

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone?
The IUPAC name of 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone (CID 161129163) is 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone?
The canonical SMILES for 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone is COCCCn1nc(Br)c2c(C(F)(F)F)cc(C(C)=O)cc21.COCCCn1nc(Br)c2c(I)cc(C(C)=O)cc21.
What is the InChIKey of 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone?
The InChIKey is ULYMVOVIVPWOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O2.C13H14BrIN2O2/c1-8(21)9-6-10(14(16,17)18)12-11(7-9)20(19-13(12)15)4-3-5-22-2;1-8(18)9-6-10(15)12-11(7-9)17(16-13(12)14)4-3-5-19-2/h6-7H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone?
1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone has a molecular weight of 816.25 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone is sourced from PubChem (CID 161129163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).