5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde

C33H25N3O2 — CID 152624530

IUPAC5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde
SMILESO=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3cncc(CO)c3)cc12
InChIInChI=1S/C33H25N3O2/c37-22-24-18-26(21-34-20-24)25-16-17-32-30(19-25)31(23-38)35-36(32)33(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-21,23,37H,22H2
InChIKeyZCFPLQRYRXWFFX-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.24
Rot. Bonds7

About 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde

5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde (PubChem CID 152624530) has the molecular formula C33H25N3O2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde
PubChem CID152624530
Molecular FormulaC33H25N3O2
Molecular Weight495.58 g/mol
Exact Mass495.19
IUPAC Name5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde
SMILESO=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3cncc(CO)c3)cc12
InChIInChI=1S/C33H25N3O2/c37-22-24-18-26(21-34-20-24)25-16-17-32-30(19-25)31(23-38)35-36(32)33(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-21,23,37H,22H2
InChIKeyZCFPLQRYRXWFFX-UHFFFAOYSA-N
XLogP6.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde?
The IUPAC name of 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde (CID 152624530) is 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde.
What is the SMILES notation for 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde?
The canonical SMILES for 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde is O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3cncc(CO)c3)cc12.
What is the InChIKey of 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde?
The InChIKey is ZCFPLQRYRXWFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O2/c37-22-24-18-26(21-34-20-24)25-16-17-32-30(19-25)31(23-38)35-36(32)33(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-21,23,37H,22H2.
What are the key properties of 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde?
5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde has a molecular weight of 495.58 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(hydroxymethyl)-3-pyridinyl]-1-tritylindazole-3-carbaldehyde is sourced from PubChem (CID 152624530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).