3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole

C17H16N2O — CID 52945666

IUPAC3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole
SMILESCC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C17H16N2O/c1-2-3-4-7-10-20-17-11-14-13-8-5-6-9-15(13)19-16(14)12-18-17/h3-12,19H,2H2,1H3/b4-3+,10-7+
InChIKeyPUUXLLSHSWLAML-YZQQHVNFSA-N
MW264.33 g/mol
LogP4.57
Rot. Bonds4

About 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole

3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole (PubChem CID 52945666) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole
PubChem CID52945666
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole
SMILESCC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C17H16N2O/c1-2-3-4-7-10-20-17-11-14-13-8-5-6-9-15(13)19-16(14)12-18-17/h3-12,19H,2H2,1H3/b4-3+,10-7+
InChIKeyPUUXLLSHSWLAML-YZQQHVNFSA-N
XLogP4.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole (CID 52945666) is 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole is CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole?
The InChIKey is PUUXLLSHSWLAML-YZQQHVNFSA-N. The full InChI is InChI=1S/C17H16N2O/c1-2-3-4-7-10-20-17-11-14-13-8-5-6-9-15(13)19-16(14)12-18-17/h3-12,19H,2H2,1H3/b4-3+,10-7+.
What are the key properties of 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole?
3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole has a molecular weight of 264.33 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 52945666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).