6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole

C18H18ClFN6O2 — CID 164549127

IUPAC6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole
SMILESCOc1cc2c(-n3ccnc3)c(-c3nc(OC(C)C)n[nH]3)n(C)c2c(F)c1Cl
InChIInChI=1S/C18H18ClFN6O2/c1-9(2)28-18-22-17(23-24-18)16-15(26-6-5-21-8-26)10-7-11(27-4)12(19)13(20)14(10)25(16)3/h5-9H,1-4H3,(H,22,23,24)
InChIKeyHXOQWGPSJLLICY-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.74
Rot. Bonds5

About 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole

6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole (PubChem CID 164549127) has the molecular formula C18H18ClFN6O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole.

Molecular Properties

Compound Name6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole
PubChem CID164549127
Molecular FormulaC18H18ClFN6O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC Name6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole
SMILESCOc1cc2c(-n3ccnc3)c(-c3nc(OC(C)C)n[nH]3)n(C)c2c(F)c1Cl
InChIInChI=1S/C18H18ClFN6O2/c1-9(2)28-18-22-17(23-24-18)16-15(26-6-5-21-8-26)10-7-11(27-4)12(19)13(20)14(10)25(16)3/h5-9H,1-4H3,(H,22,23,24)
InChIKeyHXOQWGPSJLLICY-UHFFFAOYSA-N
XLogP3.74
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US20230391786, Example 152
CID 170795239
US20240051954, Example 33
CID 164549019
US20240051954, Example 30
CID 164549035
US20240051954, Example 22
CID 164549037
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 104
CID 164549123

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole?
The IUPAC name of 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole (CID 164549127) is 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole.
What is the SMILES notation for 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole?
The canonical SMILES for 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole is COc1cc2c(-n3ccnc3)c(-c3nc(OC(C)C)n[nH]3)n(C)c2c(F)c1Cl.
What is the InChIKey of 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole?
The InChIKey is HXOQWGPSJLLICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O2/c1-9(2)28-18-22-17(23-24-18)16-15(26-6-5-21-8-26)10-7-11(27-4)12(19)13(20)14(10)25(16)3/h5-9H,1-4H3,(H,22,23,24).
What are the key properties of 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole?
6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole has a molecular weight of 404.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methyl-2-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)indole is sourced from PubChem (CID 164549127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).