1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine

C18H19ClFN7O — CID 164549167

IUPAC1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C18H19ClFN7O/c1-9(21-2)17-23-18(25-24-17)16-15(27-6-5-22-8-27)10-7-11(28-4)12(19)13(20)14(10)26(16)3/h5-9,21H,1-4H3,(H,23,24,25)
InChIKeyFDULAGSPXBWKGK-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.23
Rot. Bonds5

About 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine

1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine (PubChem CID 164549167) has the molecular formula C18H19ClFN7O and a molecular weight of 403.85 g/mol. Its IUPAC name is 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine
PubChem CID164549167
Molecular FormulaC18H19ClFN7O
Molecular Weight403.85 g/mol
Exact Mass403.13
IUPAC Name1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C18H19ClFN7O/c1-9(21-2)17-23-18(25-24-17)16-15(27-6-5-22-8-27)10-7-11(28-4)12(19)13(20)14(10)26(16)3/h5-9,21H,1-4H3,(H,23,24,25)
InChIKeyFDULAGSPXBWKGK-UHFFFAOYSA-N
XLogP3.23
TPSA85.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine with MolForge

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Related Compounds

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471801
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168279197
3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471655
3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471841
US10280171, Example 33
CID 132166819
US10280171, Example 34
CID 132166932
US20230391786, Example 152
CID 170795239
US20240051954, Example 33
CID 164549019
US12404261, Example 83a
CID 164549112
US12404261, Example 73
CID 164549114
US12404261, Example 91
CID 164549115
US12404261, Example 82
CID 164549118

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine?
The IUPAC name of 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine (CID 164549167) is 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine is CNC(C)c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1.
What is the InChIKey of 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine?
The InChIKey is FDULAGSPXBWKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O/c1-9(21-2)17-23-18(25-24-17)16-15(27-6-5-22-8-27)10-7-11(28-4)12(19)13(20)14(10)26(16)3/h5-9,21H,1-4H3,(H,23,24,25).
What are the key properties of 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine?
1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine has a molecular weight of 403.85 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 164549167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).