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

C16H23BrN2O2 — CID 144588446

IUPAC1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane
SMILESCC.COCCCn1nc(Br)c2c(C)cc(C(C)=O)cc21
InChIInChI=1S/C14H17BrN2O2.C2H6/c1-9-7-11(10(2)18)8-12-13(9)14(15)16-17(12)5-4-6-19-3;1-2/h7-8H,4-6H2,1-3H3;1-2H3
InChIKeyBCHILBCNSMXSTF-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.37
Rot. Bonds5

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

1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane (PubChem CID 144588446) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane
PubChem CID144588446
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane
SMILESCC.COCCCn1nc(Br)c2c(C)cc(C(C)=O)cc21
InChIInChI=1S/C14H17BrN2O2.C2H6/c1-9-7-11(10(2)18)8-12-13(9)14(15)16-17(12)5-4-6-19-3;1-2/h7-8H,4-6H2,1-3H3;1-2H3
InChIKeyBCHILBCNSMXSTF-UHFFFAOYSA-N
XLogP4.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde
CID 59494545
1-(3-Methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde
CID 59494602
1-[3-Bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
CID 89925465
3-Bromo-4-fluoro-1-(3-hydroxypropyl)indazole-6-carbaldehyde
CID 126583548
2-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde
CID 157137868
2-[3-[4-[Ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 159057252
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
15-Butyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 12360421
14-Butyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 12360422
1-(1,3,6-trimethyl-1H-indazol-5-yl)ethanone
CID 15851841
15-Ethyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 85588167

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane?
The IUPAC name of 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane (CID 144588446) is 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane.
What is the SMILES notation for 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane?
The canonical SMILES for 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane is CC.COCCCn1nc(Br)c2c(C)cc(C(C)=O)cc21.
What is the InChIKey of 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane?
The InChIKey is BCHILBCNSMXSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2.C2H6/c1-9-7-11(10(2)18)8-12-13(9)14(15)16-17(12)5-4-6-19-3;1-2/h7-8H,4-6H2,1-3H3;1-2H3.
What are the key properties of 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane?
1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane has a molecular weight of 355.28 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;ethane is sourced from PubChem (CID 144588446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).