1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone

C27H31BrCl2N4O4 — CID 159729644

IUPAC1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone
SMILESCOCCCn1nc(Br)c2c(Cl)cc(C(C)=O)cc21.COCCCn1nc(C)c2c(Cl)cc(C(C)=O)cc21
InChIInChI=1S/C14H17ClN2O2.C13H14BrClN2O2/c1-9-14-12(15)7-11(10(2)18)8-13(14)17(16-9)5-4-6-19-3;1-8(18)9-6-10(15)12-11(7-9)17(16-13(12)14)4-3-5-19-2/h7-8H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3
InChIKeyNBBQKXXOOJBLJI-UHFFFAOYSA-N
MW626.38 g/mol
LogP6.93
Rot. Bonds10

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

1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone (PubChem CID 159729644) has the molecular formula C27H31BrCl2N4O4 and a molecular weight of 626.38 g/mol. Its IUPAC name is 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone
PubChem CID159729644
Molecular FormulaC27H31BrCl2N4O4
Molecular Weight626.38 g/mol
Exact Mass624.09
IUPAC Name1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone
SMILESCOCCCn1nc(Br)c2c(Cl)cc(C(C)=O)cc21.COCCCn1nc(C)c2c(Cl)cc(C(C)=O)cc21
InChIInChI=1S/C14H17ClN2O2.C13H14BrClN2O2/c1-9-14-12(15)7-11(10(2)18)8-13(14)17(16-9)5-4-6-19-3;1-8(18)9-6-10(15)12-11(7-9)17(16-13(12)14)4-3-5-19-2/h7-8H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3
InChIKeyNBBQKXXOOJBLJI-UHFFFAOYSA-N
XLogP6.93
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.38
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone with MolForge

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Related Compounds

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
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
3-Bromo-4-chloro-1-(3-methoxypropyl)indazole-6-carbaldehyde
CID 59494109
1-[3-bromo-4-chloro-1-(3-methoxypropyl)-1H-indazol-6-yl]ethanone
CID 68309707
1-[4-chloro-1-(3-methoxypropyl)-3-methyl-1H-indazol-6-yl]ethanone
CID 68309714
3-Bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde
CID 89087671
1-[3-Bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone
CID 158127768

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone?
The IUPAC name of 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) is 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone?
The canonical SMILES for 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone is COCCCn1nc(Br)c2c(Cl)cc(C(C)=O)cc21.COCCCn1nc(C)c2c(Cl)cc(C(C)=O)cc21.
What is the InChIKey of 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone?
The InChIKey is NBBQKXXOOJBLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2.C13H14BrClN2O2/c1-9-14-12(15)7-11(10(2)18)8-13(14)17(16-9)5-4-6-19-3;1-8(18)9-6-10(15)12-11(7-9)17(16-13(12)14)4-3-5-19-2/h7-8H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone?
1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone has a molecular weight of 626.38 g/mol, XLogP of 6.93, 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-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethanone is sourced from PubChem (CID 159729644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).