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

C27H36F3N3O4 — CID 139672128

IUPAC1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
SMILESCC(Cc1cc2c(c(C(=O)N(C)C)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIInChI=1S/C27H36F3N3O4/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/h4-5,7-8,16-17,19,31,34H,6,9-15,18H2,1-3H3
InChIKeyZBEKTSKFKFJIMD-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.67
Rot. Bonds13

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

1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide (PubChem CID 139672128) has the molecular formula C27H36F3N3O4 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
PubChem CID139672128
Molecular FormulaC27H36F3N3O4
Molecular Weight523.60 g/mol
Exact Mass523.27
IUPAC Name1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
SMILESCC(Cc1cc2c(c(C(=O)N(C)C)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIInChI=1S/C27H36F3N3O4/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/h4-5,7-8,16-17,19,31,34H,6,9-15,18H2,1-3H3
InChIKeyZBEKTSKFKFJIMD-UHFFFAOYSA-N
XLogP3.67
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]-2,3-dihydroindole-7-carboxamide?
The IUPAC name of 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide (CID 139672128) is 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-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]-2,3-dihydroindole-7-carboxamide?
The canonical SMILES for 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide is CC(Cc1cc2c(c(C(=O)N(C)C)c1)N(CCCO)CC2)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]-2,3-dihydroindole-7-carboxamide?
The InChIKey is ZBEKTSKFKFJIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O4/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/h4-5,7-8,16-17,19,31,34H,6,9-15,18H2,1-3H3.
What are the key properties of 1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide?
1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 3.67, 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]-2,3-dihydroindole-7-carboxamide is sourced from PubChem (CID 139672128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).