1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide

C27H34F3N3O4 — CID 139672139

About 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide

1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide (PubChem CID 139672139) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
• PubChem CID: 139672139
• Molecular Formula: C27H34F3N3O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.25
• IUPAC Name: 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
• SMILES: CC(Cc1cc(C(=O)N(C)C)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCC(F)(F)F
• InChI: InChI=1S/C27H34F3N3O4/c1-19(31-10-14-36-23-7-4-5-8-24(23)37-18-27(28,29)30)15-20-16-21-9-12-33(11-6-13-34)25(21)22(17-20)26(35)32(2)3/h4-5,7-9,12,16-17,19,31,34H,6,10-11,13-15,18H2,1-3H3
• InChIKey: AYGDRJOYVITQJN-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	4.27
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 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide?

The IUPAC name of 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide (CID 139672139) is 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide.

What is the SMILES notation for 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide?

The canonical SMILES for 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide is CC(Cc1cc(C(=O)N(C)C)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCC(F)(F)F.

What is the InChIKey of 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide?

The InChIKey is AYGDRJOYVITQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4/c1-19(31-10-14-36-23-7-4-5-8-24(23)37-18-27(28,29)30)15-20-16-21-9-12-33(11-6-13-34)25(21)22(17-20)26(35)32(2)3/h4-5,7-9,12,16-17,19,31,34H,6,10-11,13-15,18H2,1-3H3.

What are the key properties of 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide?

1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide is sourced from PubChem (CID 139672139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).