2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C23H19BrN2O2 — CID 37026013

IUPAC2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(COc1ccc2ccccc2c1Br)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H19BrN2O2/c24-23-16-6-2-1-5-15(16)9-10-21(23)28-14-22(27)26-12-11-20-18(13-26)17-7-3-4-8-19(17)25-20/h1-10,25H,11-14H2
InChIKeyGQUFNWNRLCLJIV-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.05
Rot. Bonds3

About 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 37026013) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID37026013
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(COc1ccc2ccccc2c1Br)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H19BrN2O2/c24-23-16-6-2-1-5-15(16)9-10-21(23)28-14-22(27)26-12-11-20-18(13-26)17-7-3-4-8-19(17)25-20/h1-10,25H,11-14H2
InChIKeyGQUFNWNRLCLJIV-UHFFFAOYSA-N
XLogP5.05
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 37026013) is 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(COc1ccc2ccccc2c1Br)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is GQUFNWNRLCLJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c24-23-16-6-2-1-5-15(16)9-10-21(23)28-14-22(27)26-12-11-20-18(13-26)17-7-3-4-8-19(17)25-20/h1-10,25H,11-14H2.
What are the key properties of 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 435.32 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 37026013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).