3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate

C31H40F3N3O5 — CID 18360869

IUPAC3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCn1ccc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21
InChIInChI=1S/C31H40F3N3O5/c1-5-30(3,4)29(39)41-15-8-13-37-14-11-23-18-22(19-24(27(23)37)28(35)38)17-21(2)36-12-16-40-25-9-6-7-10-26(25)42-20-31(32,33)34/h6-7,9-11,14,18-19,21,36H,5,8,12-13,15-17,20H2,1-4H3,(H2,35,38)
InChIKeyIFKVIHGWQMDIBH-UHFFFAOYSA-N
MW591.67 g/mol
LogP5.65
Rot. Bonds16

About 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate

3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate (PubChem CID 18360869) has the molecular formula C31H40F3N3O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate
PubChem CID18360869
Molecular FormulaC31H40F3N3O5
Molecular Weight591.67 g/mol
Exact Mass591.29
IUPAC Name3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCn1ccc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21
InChIInChI=1S/C31H40F3N3O5/c1-5-30(3,4)29(39)41-15-8-13-37-14-11-23-18-22(19-24(27(23)37)28(35)38)17-21(2)36-12-16-40-25-9-6-7-10-26(25)42-20-31(32,33)34/h6-7,9-11,14,18-19,21,36H,5,8,12-13,15-17,20H2,1-4H3,(H2,35,38)
InChIKeyIFKVIHGWQMDIBH-UHFFFAOYSA-N
XLogP5.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide
CID 86344543
1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
CID 139672139
1-(3-hydroxypropyl)-2-methyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
CID 123248778
5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 86343240
5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1H-indole-7-carboxamide
CID 169437246
5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123289340
5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-fluorophenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 86343237
methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate
CID 56645783
1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide
CID 169446394
5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 86344540
1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
CID 139672081
2-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 141012204

Frequently Asked Questions

What is the IUPAC name of 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate (CID 18360869) is 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCn1ccc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21.
What is the InChIKey of 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate?
The InChIKey is IFKVIHGWQMDIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N3O5/c1-5-30(3,4)29(39)41-15-8-13-37-14-11-23-18-22(19-24(27(23)37)28(35)38)17-21(2)36-12-16-40-25-9-6-7-10-26(25)42-20-31(32,33)34/h6-7,9-11,14,18-19,21,36H,5,8,12-13,15-17,20H2,1-4H3,(H2,35,38).
What are the key properties of 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate?
3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate has a molecular weight of 591.67 g/mol, XLogP of 5.65, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 18360869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).