6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine

C24H29BrFN3O — CID 138734358

IUPAC6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine
SMILESCn1nc(-c2ccc(OCCCCCCNCC3CC3)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C24H29BrFN3O/c1-29-23-14-18(25)8-10-21(23)24(28-29)20-11-9-19(15-22(20)26)30-13-5-3-2-4-12-27-16-17-6-7-17/h8-11,14-15,17,27H,2-7,12-13,16H2,1H3
InChIKeyNHHOGTYAJQTKII-UHFFFAOYSA-N
MW474.42 g/mol
LogP6.08
Rot. Bonds11

About 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine

6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine (PubChem CID 138734358) has the molecular formula C24H29BrFN3O and a molecular weight of 474.42 g/mol. Its IUPAC name is 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine.

Molecular Properties

Compound Name6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine
PubChem CID138734358
Molecular FormulaC24H29BrFN3O
Molecular Weight474.42 g/mol
Exact Mass473.15
IUPAC Name6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine
SMILESCn1nc(-c2ccc(OCCCCCCNCC3CC3)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C24H29BrFN3O/c1-29-23-14-18(25)8-10-21(23)24(28-29)20-11-9-19(15-22(20)26)30-13-5-3-2-4-12-27-16-17-6-7-17/h8-11,14-15,17,27H,2-7,12-13,16H2,1H3
InChIKeyNHHOGTYAJQTKII-UHFFFAOYSA-N
XLogP6.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol
CID 138734177
6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine
CID 158404703
6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole
CID 138734223
6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138734236
3-[2-[4-(1,6-dimethylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;2-[3-[4-(1,6-dimethylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine;3-[2-[3-fluoro-4-(5-methyl-3H-isoindol-1-yl)phenoxy]ethoxy]-N-methylpropan-1-amine;2-[3-[3-fluoro-4-(5-methyl-3H-isoindol-1-yl)phenoxy]propoxy]-N-methylethanamine;N-methyl-6-[4-(5-methyl-3H-isoindol-1-yl)phenoxy]hexan-1-amine
CID 158697547
3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate
CID 138734257
2-(6-bromonaphthalen-2-yl)oxy-N-(cyclopropylmethyl)ethanamine
CID 62570775
6-bromo-3-[2-fluoro-4-[3-(pyrrolidin-2-ylmethoxy)propoxy]phenyl]-1H-indazole
CID 138734179
3-(2-fluoro-4-hexoxyphenyl)-6-methyl-1H-indazole
CID 162015544
N-[6-(4-bromo-3-fluorophenoxy)hexyl]cyclopropanamine
CID 65201532
6-(4-bromo-3-fluorophenoxy)-N-methylhexan-1-amine
CID 65201441
6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate
CID 158978411

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine?
The IUPAC name of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine (CID 138734358) is 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine.
What is the SMILES notation for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine?
The canonical SMILES for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine is Cn1nc(-c2ccc(OCCCCCCNCC3CC3)cc2F)c2ccc(Br)cc21.
What is the InChIKey of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine?
The InChIKey is NHHOGTYAJQTKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFN3O/c1-29-23-14-18(25)8-10-21(23)24(28-29)20-11-9-19(15-22(20)26)30-13-5-3-2-4-12-27-16-17-6-7-17/h8-11,14-15,17,27H,2-7,12-13,16H2,1H3.
What are the key properties of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine?
6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine has a molecular weight of 474.42 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine is sourced from PubChem (CID 138734358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).