3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol

C24H26F3N3O3 — CID 19369847

About 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol

3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol (PubChem CID 19369847) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol
• PubChem CID: 19369847
• Molecular Formula: C24H26F3N3O3
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.19
• IUPAC Name: 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol
• SMILES: COc1ccc(N2CCc3c(NCCCO)nc4c(OCC(F)(F)F)cccc4c32)c(C)c1
• InChI: InChI=1S/C24H26F3N3O3/c1-15-13-16(32-2)7-8-19(15)30-11-9-18-22(30)17-5-3-6-20(33-14-24(25,26)27)21(17)29-23(18)28-10-4-12-31/h3,5-8,13,31H,4,9-12,14H2,1-2H3,(H,28,29)
• InChIKey: BAFBCFYFQLBCHO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 66.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol?

The IUPAC name of 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol (CID 19369847) is 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol?

The canonical SMILES for 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol is COc1ccc(N2CCc3c(NCCCO)nc4c(OCC(F)(F)F)cccc4c32)c(C)c1.

What is the InChIKey of 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol?

The InChIKey is BAFBCFYFQLBCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-15-13-16(32-2)7-8-19(15)30-11-9-18-22(30)17-5-3-6-20(33-14-24(25,26)27)21(17)29-23(18)28-10-4-12-31/h3,5-8,13,31H,4,9-12,14H2,1-2H3,(H,28,29).

What are the key properties of 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol?

3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol has a molecular weight of 461.48 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 19369847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).