1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

C27H26N2O2 — CID 46227688

IUPAC1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1COc1ccccc1
InChIInChI=1S/C27H26N2O2/c30-26(16-15-20-9-3-1-4-10-20)29-18-17-23-22-13-7-8-14-24(22)28-27(23)25(29)19-31-21-11-5-2-6-12-21/h1-14,25,28H,15-19H2
InChIKeyHYCZJIMJYWGICC-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.31
Rot. Bonds6

About 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (PubChem CID 46227688) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
PubChem CID46227688
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1COc1ccccc1
InChIInChI=1S/C27H26N2O2/c30-26(16-15-20-9-3-1-4-10-20)29-18-17-23-22-13-7-8-14-24(22)28-27(23)25(29)19-31-21-11-5-2-6-12-21/h1-14,25,28H,15-19H2
InChIKeyHYCZJIMJYWGICC-UHFFFAOYSA-N
XLogP5.31
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.31
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 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (CID 46227688) is 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1COc1ccccc1.
What is the InChIKey of 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The InChIKey is HYCZJIMJYWGICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c30-26(16-15-20-9-3-1-4-10-20)29-18-17-23-22-13-7-8-14-24(22)28-27(23)25(29)19-31-21-11-5-2-6-12-21/h1-14,25,28H,15-19H2.
What are the key properties of 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one has a molecular weight of 410.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 46227688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).