1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one

C25H29N3O — CID 45191530

About 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one

1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one (PubChem CID 45191530) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one
• PubChem CID: 45191530
• Molecular Formula: C25H29N3O
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.23
• IUPAC Name: 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one
• SMILES: O=C(CCc1ccncc1)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1
• InChI: InChI=1S/C25H29N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,25,27H,1-3,6-7,10-11,14,17H2
• InChIKey: PLUADNLMHBKTGL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one?

The IUPAC name of 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one (CID 45191530) is 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one.

What is the SMILES notation for 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one?

The canonical SMILES for 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one is O=C(CCc1ccncc1)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1.

What is the InChIKey of 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one?

The InChIKey is PLUADNLMHBKTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,25,27H,1-3,6-7,10-11,14,17H2.

What are the key properties of 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one?

1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one has a molecular weight of 387.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 45191530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).