3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C27H30N2O3 — CID 42456274

About 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 42456274) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
• PubChem CID: 42456274
• Molecular Formula: C27H30N2O3
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.23
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
• SMILES: O=C(CCc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1
• InChI: InChI=1S/C27H30N2O3/c30-25(13-11-18-10-12-23-24(16-18)32-17-31-23)29-15-14-21-20-8-4-5-9-22(20)28-26(21)27(29)19-6-2-1-3-7-19/h4-5,8-10,12,16,19,27-28H,1-3,6-7,11,13-15,17H2/t27-/m0/s1
• InChIKey: FTCKDDJFEBUKOT-MHZLTWQESA-N
• XLogP: 5.54
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 42456274) is 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?

The InChIKey is FTCKDDJFEBUKOT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30N2O3/c30-25(13-11-18-10-12-23-24(16-18)32-17-31-23)29-15-14-21-20-8-4-5-9-22(20)28-26(21)27(29)19-6-2-1-3-7-19/h4-5,8-10,12,16,19,27-28H,1-3,6-7,11,13-15,17H2/t27-/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?

3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 430.55 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 42456274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).