3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate

C27H34F3N3O5 — CID 18658841

IUPAC3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate
SMILESCC(=O)OCCCN1CCc2cc(C[C@@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21
InChIInChI=1S/C27H34F3N3O5/c1-18(32-9-13-37-23-6-3-4-7-24(23)38-17-27(28,29)30)14-20-15-21-8-11-33(10-5-12-36-19(2)34)25(21)22(16-20)26(31)35/h3-4,6-7,15-16,18,32H,5,8-14,17H2,1-2H3,(H2,31,35)/t18-/m1/s1
InChIKeyIWICOMVSJHYADK-GOSISDBHSA-N
MW537.58 g/mol
LogP3.64
Rot. Bonds14

About 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate

3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate (PubChem CID 18658841) has the molecular formula C27H34F3N3O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate
PubChem CID18658841
Molecular FormulaC27H34F3N3O5
Molecular Weight537.58 g/mol
Exact Mass537.25
IUPAC Name3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate
SMILESCC(=O)OCCCN1CCc2cc(C[C@@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21
InChIInChI=1S/C27H34F3N3O5/c1-18(32-9-13-37-23-6-3-4-7-24(23)38-17-27(28,29)30)14-20-15-21-8-11-33(10-5-12-36-19(2)34)25(21)22(16-20)26(31)35/h3-4,6-7,15-16,18,32H,5,8-14,17H2,1-2H3,(H2,31,35)/t18-/m1/s1
InChIKeyIWICOMVSJHYADK-GOSISDBHSA-N
XLogP3.64
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate?
The IUPAC name of 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate (CID 18658841) is 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate.
What is the SMILES notation for 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate?
The canonical SMILES for 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate is CC(=O)OCCCN1CCc2cc(C[C@@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21.
What is the InChIKey of 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate?
The InChIKey is IWICOMVSJHYADK-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34F3N3O5/c1-18(32-9-13-37-23-6-3-4-7-24(23)38-17-27(28,29)30)14-20-15-21-8-11-33(10-5-12-36-19(2)34)25(21)22(16-20)26(31)35/h3-4,6-7,15-16,18,32H,5,8-14,17H2,1-2H3,(H2,31,35)/t18-/m1/s1.
What are the key properties of 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate?
3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate has a molecular weight of 537.58 g/mol, XLogP of 3.64, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl acetate is sourced from PubChem (CID 18658841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).