6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole

C13H9Cl2F2N3O — CID 170426899

IUPAC6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole
SMILESFC(F)COc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H9Cl2F2N3O/c14-8-1-9(21-5-10(16)17)11-7(6-2-19-20-3-6)4-18-13(11)12(8)15/h1-4,10,18H,5H2,(H,19,20)
InChIKeyRGCBWBHFGYGCBH-UHFFFAOYSA-N
MW332.14 g/mol
LogP4.51
Rot. Bonds4

About 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole

6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole (PubChem CID 170426899) has the molecular formula C13H9Cl2F2N3O and a molecular weight of 332.14 g/mol. Its IUPAC name is 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole.

Molecular Properties

Compound Name6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole
PubChem CID170426899
Molecular FormulaC13H9Cl2F2N3O
Molecular Weight332.14 g/mol
Exact Mass331.01
IUPAC Name6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole
SMILESFC(F)COc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H9Cl2F2N3O/c14-8-1-9(21-5-10(16)17)11-7(6-2-19-20-3-6)4-18-13(11)12(8)15/h1-4,10,18H,5H2,(H,19,20)
InChIKeyRGCBWBHFGYGCBH-UHFFFAOYSA-N
XLogP4.51
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US20230391786, Example 70
CID 170426739
US20230391786, Example 183
CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 71
CID 170427890
US20230391786, Example 100
CID 170426615
US20230391786, Example 348
CID 170426666
US20230391786, Example 207
CID 170426667
US20230391786, Example 113
CID 170426668
US20230391786, Example 202
CID 170426677
US20230391786, Example 340
CID 170426724
US20230391786, Example 338
CID 170426775
US20230391786, Example 280
CID 170426871

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole?
The IUPAC name of 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole (CID 170426899) is 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole.
What is the SMILES notation for 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole?
The canonical SMILES for 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole is FC(F)COc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole?
The InChIKey is RGCBWBHFGYGCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F2N3O/c14-8-1-9(21-5-10(16)17)11-7(6-2-19-20-3-6)4-18-13(11)12(8)15/h1-4,10,18H,5H2,(H,19,20).
What are the key properties of 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole?
6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole has a molecular weight of 332.14 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-(2,2-difluoroethoxy)-3-(1H-pyrazol-4-yl)-1H-indole is sourced from PubChem (CID 170426899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).