1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol

C18H18ClFN6O3 — CID 164549259

IUPAC1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol
SMILESCOCC(O)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C18H18ClFN6O3/c1-26-15-9(4-11(29-3)13(19)14(15)20)12(8-5-21-22-6-8)16(26)18-23-17(24-25-18)10(27)7-28-2/h4-6,10,27H,7H2,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyZXKGTYYLUWPGLI-UHFFFAOYSA-N
MW420.83 g/mol
LogP2.83
Rot. Bonds6

About 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol

1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol (PubChem CID 164549259) has the molecular formula C18H18ClFN6O3 and a molecular weight of 420.83 g/mol. Its IUPAC name is 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol.

Molecular Properties

Compound Name1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol
PubChem CID164549259
Molecular FormulaC18H18ClFN6O3
Molecular Weight420.83 g/mol
Exact Mass420.11
IUPAC Name1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol
SMILESCOCC(O)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C18H18ClFN6O3/c1-26-15-9(4-11(29-3)13(19)14(15)20)12(8-5-21-22-6-8)16(26)18-23-17(24-25-18)10(27)7-28-2/h4-6,10,27H,7H2,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyZXKGTYYLUWPGLI-UHFFFAOYSA-N
XLogP2.83
TPSA113.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol with MolForge

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Related Compounds

US20230391786, Example 152
CID 170795239
US12404261, Example 83a
CID 164549112
US12404261, Example 73
CID 164549114
US12404261, Example 91
CID 164549115
US12404261, Example 82
CID 164549118
US12404261, Example 127
CID 164549120
US12404261, Example 63
CID 164549121
US12404261, Example 72
CID 164549122
US12404261, Example 60
CID 164549125
US12404261, Example 85
CID 164549127
US12404261, Example 41
CID 164549128
US12404261, Example 86
CID 164549131

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol?
The IUPAC name of 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol (CID 164549259) is 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol.
What is the SMILES notation for 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol?
The canonical SMILES for 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol is COCC(O)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1.
What is the InChIKey of 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol?
The InChIKey is ZXKGTYYLUWPGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O3/c1-26-15-9(4-11(29-3)13(19)14(15)20)12(8-5-21-22-6-8)16(26)18-23-17(24-25-18)10(27)7-28-2/h4-6,10,27H,7H2,1-3H3,(H,21,22)(H,23,24,25).
What are the key properties of 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol?
1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol has a molecular weight of 420.83 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxyethanol is sourced from PubChem (CID 164549259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).