1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol

C24H31N3O3 — CID 3066743

About 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol

1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol (PubChem CID 3066743) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol
• PubChem CID: 3066743
• Molecular Formula: C24H31N3O3
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.24
• IUPAC Name: 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H31N3O3/c1-15-11-19-18-7-5-6-8-20(18)26-23(19)24(27(15)14-17(28)13-25-2)16-9-10-21(29-3)22(12-16)30-4/h5-10,12,15,17,24-26,28H,11,13-14H2,1-4H3
• InChIKey: AXHWISQSDYDARH-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 69.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol (CID 3066743) is 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol is CNCC(O)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1.

What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol?

The InChIKey is AXHWISQSDYDARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15-11-19-18-7-5-6-8-20(18)26-23(19)24(27(15)14-17(28)13-25-2)16-9-10-21(29-3)22(12-16)30-4/h5-10,12,15,17,24-26,28H,11,13-14H2,1-4H3.

What are the key properties of 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol?

1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol has a molecular weight of 409.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 3066743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).