2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde

C23H21N3O3 — CID 165371634

IUPAC2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCC=O)C4)nc3)cc21
InChIInChI=1S/C23H21N3O3/c1-26-21-6-7-24-14-20(21)19-4-2-15(10-22(19)26)16-3-5-23(25-13-16)29-18-11-17(12-18)28-9-8-27/h2-8,10,13-14,17-18H,9,11-12H2,1H3
InChIKeyNYMGZYOWVJIFIZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.91
Rot. Bonds6

About 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde

2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde (PubChem CID 165371634) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde
PubChem CID165371634
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCC=O)C4)nc3)cc21
InChIInChI=1S/C23H21N3O3/c1-26-21-6-7-24-14-20(21)19-4-2-15(10-22(19)26)16-3-5-23(25-13-16)29-18-11-17(12-18)28-9-8-27/h2-8,10,13-14,17-18H,9,11-12H2,1H3
InChIKeyNYMGZYOWVJIFIZ-UHFFFAOYSA-N
XLogP3.91
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde?
The IUPAC name of 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde (CID 165371634) is 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde.
What is the SMILES notation for 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde?
The canonical SMILES for 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCC=O)C4)nc3)cc21.
What is the InChIKey of 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde?
The InChIKey is NYMGZYOWVJIFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-26-21-6-7-24-14-20(21)19-4-2-15(10-22(19)26)16-3-5-23(25-13-16)29-18-11-17(12-18)28-9-8-27/h2-8,10,13-14,17-18H,9,11-12H2,1H3.
What are the key properties of 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde?
2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde has a molecular weight of 387.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde is sourced from PubChem (CID 165371634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).