3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol

C15H15Cl2N3O3 — CID 170426775

IUPAC3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol
SMILESOCCCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cn[nH]c3)c12
InChIInChI=1S/C15H15Cl2N3O3/c16-9-4-11(23-3-1-2-21)13-12(8-5-18-19-6-8)10(7-22)20-15(13)14(9)17/h4-6,20-22H,1-3,7H2,(H,18,19)
InChIKeyKQKHMQKLZQZGPK-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.12
Rot. Bonds6

About 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol

3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol (PubChem CID 170426775) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol
PubChem CID170426775
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC Name3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol
SMILESOCCCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cn[nH]c3)c12
InChIInChI=1S/C15H15Cl2N3O3/c16-9-4-11(23-3-1-2-21)13-12(8-5-18-19-6-8)10(7-22)20-15(13)14(9)17/h4-6,20-22H,1-3,7H2,(H,18,19)
InChIKeyKQKHMQKLZQZGPK-UHFFFAOYSA-N
XLogP3.12
TPSA94.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol with MolForge

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Related Compounds

US20230391786, Example 183
CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
US20230391786, Example 100
CID 170426615
US20230391786, Example 348
CID 170426666
US20230391786, Example 207
CID 170426667
US20230391786, Example 202
CID 170426677
US20230391786, Example 340
CID 170426724
US20230391786, Example 280
CID 170426871
US20230391786, Example 88
CID 170426894
US20230391786, Example 89
CID 170426933
US20230391786, Example 193
CID 170426941

Frequently Asked Questions

What is the IUPAC name of 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol (CID 170426775) is 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol is OCCCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cn[nH]c3)c12.
What is the InChIKey of 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol?
The InChIKey is KQKHMQKLZQZGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c16-9-4-11(23-3-1-2-21)13-12(8-5-18-19-6-8)10(7-22)20-15(13)14(9)17/h4-6,20-22H,1-3,7H2,(H,18,19).
What are the key properties of 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol?
3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol has a molecular weight of 356.21 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propan-1-ol is sourced from PubChem (CID 170426775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).