1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C27H28N4O2 — CID 42460412

About 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 42460412) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• PubChem CID: 42460412
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• SMILES: COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN(C)Cc2cccnc2)c1
• InChI: InChI=1S/C27H28N4O2/c1-30(17-19-7-6-13-28-16-19)18-25(32)31-14-12-23-22-10-3-4-11-24(22)29-26(23)27(31)20-8-5-9-21(15-20)33-2/h3-11,13,15-16,27,29H,12,14,17-18H2,1-2H3/t27-/m0/s1
• InChIKey: SDONTLGGPJNHBJ-MHZLTWQESA-N
• XLogP: 4.18
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The IUPAC name of 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 42460412) is 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

What is the SMILES notation for 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The canonical SMILES for 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN(C)Cc2cccnc2)c1.

What is the InChIKey of 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The InChIKey is SDONTLGGPJNHBJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N4O2/c1-30(17-19-7-6-13-28-16-19)18-25(32)31-14-12-23-22-10-3-4-11-24(22)29-26(23)27(31)20-8-5-9-21(15-20)33-2/h3-11,13,15-16,27,29H,12,14,17-18H2,1-2H3/t27-/m0/s1.

What are the key properties of 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 440.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 42460412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).