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]-N,N-dimethylethanamine

C19H21ClFN7O — CID 164549323

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]-N,N-dimethylethanamine
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)N(C)C)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C19H21ClFN7O/c1-9(27(2)3)18-24-19(26-25-18)17-13(10-7-22-23-8-10)11-6-12(29-5)14(20)15(21)16(11)28(17)4/h6-9H,1-5H3,(H,22,23)(H,24,25,26)
InChIKeySOIGRNZJEGWQFI-UHFFFAOYSA-N
MW417.88 g/mol
LogP3.78
Rot. Bonds5

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]-N,N-dimethylethanamine

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]-N,N-dimethylethanamine (PubChem CID 164549323) has the molecular formula C19H21ClFN7O and a molecular weight of 417.88 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]-N,N-dimethylethanamine.

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]-N,N-dimethylethanamine
PubChem CID164549323
Molecular FormulaC19H21ClFN7O
Molecular Weight417.88 g/mol
Exact Mass417.15
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]-N,N-dimethylethanamine
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)N(C)C)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C19H21ClFN7O/c1-9(27(2)3)18-24-19(26-25-18)17-13(10-7-22-23-8-10)11-6-12(29-5)14(20)15(21)16(11)28(17)4/h6-9H,1-5H3,(H,22,23)(H,24,25,26)
InChIKeySOIGRNZJEGWQFI-UHFFFAOYSA-N
XLogP3.78
TPSA87.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-N,N-dimethylethanamine with MolForge

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Related Compounds

US20230391786, Example 341
CID 170795271
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]-N,N-dimethylethanamine?
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]-N,N-dimethylethanamine (CID 164549323) 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]-N,N-dimethylethanamine.
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]-N,N-dimethylethanamine?
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]-N,N-dimethylethanamine is COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)N(C)C)n3)n(C)c2c(F)c1Cl.
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]-N,N-dimethylethanamine?
The InChIKey is SOIGRNZJEGWQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN7O/c1-9(27(2)3)18-24-19(26-25-18)17-13(10-7-22-23-8-10)11-6-12(29-5)14(20)15(21)16(11)28(17)4/h6-9H,1-5H3,(H,22,23)(H,24,25,26).
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]-N,N-dimethylethanamine?
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]-N,N-dimethylethanamine has a molecular weight of 417.88 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-N,N-dimethylethanamine is sourced from PubChem (CID 164549323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).