6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine

C38H39Br2F2N5O2 — CID 158404703

IUPAC6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine
SMILESCCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1.Cn1nc(-c2ccc(OCCCNC3CC3)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C20H21BrFN3O.C18H18BrFN2O/c1-25-19-11-13(21)3-7-17(19)20(24-25)16-8-6-15(12-18(16)22)26-10-2-9-23-14-4-5-14;1-3-4-9-23-13-6-8-14(16(20)11-13)18-15-7-5-12(19)10-17(15)22(2)21-18/h3,6-8,11-12,14,23H,2,4-5,9-10H2,1H3;5-8,10-11H,3-4,9H2,1-2H3
InChIKeyGYNNESUEUZWNJV-UHFFFAOYSA-N
MW795.57 g/mol
LogP9.98
Rot. Bonds12

About 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine

6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine (PubChem CID 158404703) has the molecular formula C38H39Br2F2N5O2 and a molecular weight of 795.57 g/mol. Its IUPAC name is 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine.

Molecular Properties

Compound Name6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine
PubChem CID158404703
Molecular FormulaC38H39Br2F2N5O2
Molecular Weight795.57 g/mol
Exact Mass793.14
IUPAC Name6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine
SMILESCCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1.Cn1nc(-c2ccc(OCCCNC3CC3)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C20H21BrFN3O.C18H18BrFN2O/c1-25-19-11-13(21)3-7-17(19)20(24-25)16-8-6-15(12-18(16)22)26-10-2-9-23-14-4-5-14;1-3-4-9-23-13-6-8-14(16(20)11-13)18-15-7-5-12(19)10-17(15)22(2)21-18/h3,6-8,11-12,14,23H,2,4-5,9-10H2,1H3;5-8,10-11H,3-4,9H2,1-2H3
InChIKeyGYNNESUEUZWNJV-UHFFFAOYSA-N
XLogP9.98
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.57
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-N-(cyclopropylmethyl)hexan-1-amine
CID 138734358
6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol
CID 138734177
6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole
CID 138734223
N-[2-(4-bromo-3-fluorophenoxy)ethyl]cyclopropanamine
CID 65201328
N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 65200968
N-[6-(4-bromo-3-fluorophenoxy)hexyl]cyclopropanamine
CID 65201532
N-[3-(6-bromonaphthalen-2-yl)oxypropyl]cyclopentanamine
CID 63505429
6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138734236
N-[3-(3-bromo-4-fluorophenoxy)propyl]cyclopentanamine
CID 83234514
N-[[3-(4-bromo-2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 82973521
N-[3-[4-(4-bromophenyl)phenoxy]propyl]cyclopropanamine
CID 63515887
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine?
The IUPAC name of 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine (CID 158404703) is 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine.
What is the SMILES notation for 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine?
The canonical SMILES for 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine is CCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1.Cn1nc(-c2ccc(OCCCNC3CC3)cc2F)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine?
The InChIKey is GYNNESUEUZWNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O.C18H18BrFN2O/c1-25-19-11-13(21)3-7-17(19)20(24-25)16-8-6-15(12-18(16)22)26-10-2-9-23-14-4-5-14;1-3-4-9-23-13-6-8-14(16(20)11-13)18-15-7-5-12(19)10-17(15)22(2)21-18/h3,6-8,11-12,14,23H,2,4-5,9-10H2,1H3;5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine?
6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine has a molecular weight of 795.57 g/mol, XLogP of 9.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine is sourced from PubChem (CID 158404703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).