1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

C28H28N2O2 — CID 11597029

IUPAC1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESCOc1ccc2c3c([nH]c2c1)C(c1ccc(C)cc1)N(C(=O)CCc1ccccc1)CC3
InChIInChI=1S/C28H28N2O2/c1-19-8-11-21(12-9-19)28-27-24(23-14-13-22(32-2)18-25(23)29-27)16-17-30(28)26(31)15-10-20-6-4-3-5-7-20/h3-9,11-14,18,28-29H,10,15-17H2,1-2H3
InChIKeyQWGSCRKGHQQIEX-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.59
Rot. Bonds5

About 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (PubChem CID 11597029) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
PubChem CID11597029
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESCOc1ccc2c3c([nH]c2c1)C(c1ccc(C)cc1)N(C(=O)CCc1ccccc1)CC3
InChIInChI=1S/C28H28N2O2/c1-19-8-11-21(12-9-19)28-27-24(23-14-13-22(32-2)18-25(23)29-27)16-17-30(28)26(31)15-10-20-6-4-3-5-7-20/h3-9,11-14,18,28-29H,10,15-17H2,1-2H3
InChIKeyQWGSCRKGHQQIEX-UHFFFAOYSA-N
XLogP5.59
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.59
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-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (CID 11597029) is 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is COc1ccc2c3c([nH]c2c1)C(c1ccc(C)cc1)N(C(=O)CCc1ccccc1)CC3.
What is the InChIKey of 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The InChIKey is QWGSCRKGHQQIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-19-8-11-21(12-9-19)28-27-24(23-14-13-22(32-2)18-25(23)29-27)16-17-30(28)26(31)15-10-20-6-4-3-5-7-20/h3-9,11-14,18,28-29H,10,15-17H2,1-2H3.
What are the key properties of 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one has a molecular weight of 424.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 11597029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).