4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate

C18H21F3N2O4 — CID 129236434

IUPAC4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
SMILESC=CNCCCCOC(=O)c1c[nH]c2ccc(OCC(F)(F)F)c(OC)c12
InChIInChI=1S/C18H21F3N2O4/c1-3-22-8-4-5-9-26-17(24)12-10-23-13-6-7-14(16(25-2)15(12)13)27-11-18(19,20)21/h3,6-7,10,22-23H,1,4-5,8-9,11H2,2H3
InChIKeyIWINXXALGHIRKE-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.79
Rot. Bonds10

About 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate

4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate (PubChem CID 129236434) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
PubChem CID129236434
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
SMILESC=CNCCCCOC(=O)c1c[nH]c2ccc(OCC(F)(F)F)c(OC)c12
InChIInChI=1S/C18H21F3N2O4/c1-3-22-8-4-5-9-26-17(24)12-10-23-13-6-7-14(16(25-2)15(12)13)27-11-18(19,20)21/h3,6-7,10,22-23H,1,4-5,8-9,11H2,2H3
InChIKeyIWINXXALGHIRKE-UHFFFAOYSA-N
XLogP3.79
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
CID 118644649
1-(4-methoxy-1H-indol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206823
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2472823
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
CID 155887496
[6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate
CID 170858237
propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate
CID 63101993

Frequently Asked Questions

What is the IUPAC name of 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate?
The IUPAC name of 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate (CID 129236434) is 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate.
What is the SMILES notation for 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate?
The canonical SMILES for 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate is C=CNCCCCOC(=O)c1c[nH]c2ccc(OCC(F)(F)F)c(OC)c12.
What is the InChIKey of 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate?
The InChIKey is IWINXXALGHIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-3-22-8-4-5-9-26-17(24)12-10-23-13-6-7-14(16(25-2)15(12)13)27-11-18(19,20)21/h3,6-7,10,22-23H,1,4-5,8-9,11H2,2H3.
What are the key properties of 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate?
4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate has a molecular weight of 386.37 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate is sourced from PubChem (CID 129236434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).