3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C28H28N2O2 — CID 46227709

IUPAC3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1COCc1ccccc1
InChIInChI=1S/C28H28N2O2/c31-27(16-15-21-9-3-1-4-10-21)30-18-17-24-23-13-7-8-14-25(23)29-28(24)26(30)20-32-19-22-11-5-2-6-12-22/h1-14,26,29H,15-20H2
InChIKeyZQCYEZONNMEERB-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.44
Rot. Bonds7

About 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 46227709) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
PubChem CID46227709
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1COCc1ccccc1
InChIInChI=1S/C28H28N2O2/c31-27(16-15-21-9-3-1-4-10-21)30-18-17-24-23-13-7-8-14-25(23)29-28(24)26(30)20-32-19-22-11-5-2-6-12-22/h1-14,26,29H,15-20H2
InChIKeyZQCYEZONNMEERB-UHFFFAOYSA-N
XLogP5.44
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.44
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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Related Compounds

(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-2-(1H-indol-2-ylformamido)-4-methylpentanamide
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2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)-1H-indole
CID 9981761
Cam 2445
CID 178025
3-{2-[bis-(4-fluorophenyl)methoxy]ethyl}-8-(1H-indol-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 9891637
1-[6-Methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 11531947
(3,5-dimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 19003156
benzyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 44359088
4-(benzyloxy)-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 52942456
(12R)-17-(ethoxymethyl)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one
CID 25227569
benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 4881702
1-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-3-(5-methyl-2-phenyl-1H-indol-3-yl)-propan-1-one
CID 9868530

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 46227709) is 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is O=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1COCc1ccccc1.
What is the InChIKey of 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The InChIKey is ZQCYEZONNMEERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-27(16-15-21-9-3-1-4-10-21)30-18-17-24-23-13-7-8-14-25(23)29-28(24)26(30)20-32-19-22-11-5-2-6-12-22/h1-14,26,29H,15-20H2.
What are the key properties of 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 424.54 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 46227709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).