9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one

C26H22N4O2 — CID 135188409

IUPAC9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one
SMILESCCOc1ccc2c3ccncc3n(CCn3c4c[nH]ccc4c4ccc(=O)cc43)c2c1
InChIInChI=1S/C26H22N4O2/c1-2-32-18-4-6-20-22-8-10-28-16-26(22)30(24(20)14-18)12-11-29-23-13-17(31)3-5-19(23)21-7-9-27-15-25(21)29/h3-10,13-16,27H,2,11-12H2,1H3
InChIKeyXRIFLUCUUIGKTC-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.08
Rot. Bonds5

About 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one

9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one (PubChem CID 135188409) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one
PubChem CID135188409
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one
SMILESCCOc1ccc2c3ccncc3n(CCn3c4c[nH]ccc4c4ccc(=O)cc43)c2c1
InChIInChI=1S/C26H22N4O2/c1-2-32-18-4-6-20-22-8-10-28-16-26(22)30(24(20)14-18)12-11-29-23-13-17(31)3-5-19(23)21-7-9-27-15-25(21)29/h3-10,13-16,27H,2,11-12H2,1H3
InChIKeyXRIFLUCUUIGKTC-UHFFFAOYSA-N
XLogP5.08
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one?
The IUPAC name of 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one (CID 135188409) is 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one.
What is the SMILES notation for 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one?
The canonical SMILES for 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one is CCOc1ccc2c3ccncc3n(CCn3c4c[nH]ccc4c4ccc(=O)cc43)c2c1.
What is the InChIKey of 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one?
The InChIKey is XRIFLUCUUIGKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-32-18-4-6-20-22-8-10-28-16-26(22)30(24(20)14-18)12-11-29-23-13-17(31)3-5-19(23)21-7-9-27-15-25(21)29/h3-10,13-16,27H,2,11-12H2,1H3.
What are the key properties of 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one?
9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 422.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 135188409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).