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'}

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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).