3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol

C14H13Cl2N3O2 — CID 170426941

IUPAC3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol
SMILESOCCCOc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C14H13Cl2N3O2/c15-10-4-11(21-3-1-2-20)12-9(8-5-18-19-6-8)7-17-14(12)13(10)16/h4-7,17,20H,1-3H2,(H,18,19)
InChIKeyLGIVTZHONOZJIH-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.63
Rot. Bonds5

About 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol

3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol (PubChem CID 170426941) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol
PubChem CID170426941
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol
SMILESOCCCOc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C14H13Cl2N3O2/c15-10-4-11(21-3-1-2-20)12-9(8-5-18-19-6-8)7-17-14(12)13(10)16/h4-7,17,20H,1-3H2,(H,18,19)
InChIKeyLGIVTZHONOZJIH-UHFFFAOYSA-N
XLogP3.63
TPSA73.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US20230391786, Example 70
CID 170426739
US20230391786, Example 183
CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
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

Frequently Asked Questions

What is the IUPAC name of 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol (CID 170426941) is 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol is OCCCOc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol?
The InChIKey is LGIVTZHONOZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c15-10-4-11(21-3-1-2-20)12-9(8-5-18-19-6-8)7-17-14(12)13(10)16/h4-7,17,20H,1-3H2,(H,18,19).
What are the key properties of 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol?
3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol has a molecular weight of 326.18 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol is sourced from PubChem (CID 170426941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).