3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde

C21H17N3O2 — CID 134489255

IUPAC3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde
SMILESO=CC1CC(Oc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)C1
InChIInChI=1S/C21H17N3O2/c25-12-13-7-16(8-13)26-21-4-2-15(10-23-21)14-1-3-17-18-11-22-6-5-19(18)24-20(17)9-14/h1-6,9-13,16,24H,7-8H2
InChIKeyWAKLKKQLDCZMMO-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.13
Rot. Bonds4

About 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde

3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde (PubChem CID 134489255) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde
PubChem CID134489255
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde
SMILESO=CC1CC(Oc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)C1
InChIInChI=1S/C21H17N3O2/c25-12-13-7-16(8-13)26-21-4-2-15(10-23-21)14-1-3-17-18-11-22-6-5-19(18)24-20(17)9-14/h1-6,9-13,16,24H,7-8H2
InChIKeyWAKLKKQLDCZMMO-UHFFFAOYSA-N
XLogP4.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde?
The IUPAC name of 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde (CID 134489255) is 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde is O=CC1CC(Oc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)C1.
What is the InChIKey of 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde?
The InChIKey is WAKLKKQLDCZMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-12-13-7-16(8-13)26-21-4-2-15(10-23-21)14-1-3-17-18-11-22-6-5-19(18)24-20(17)9-14/h1-6,9-13,16,24H,7-8H2.
What are the key properties of 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde?
3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde has a molecular weight of 343.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 134489255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).