propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate

C14H15F2NO3 — CID 122520634

IUPACpropyl 5-ethoxy-4,7-difluoroindole-1-carboxylate
SMILESCCCOC(=O)n1ccc2c(F)c(OCC)cc(F)c21
InChIInChI=1S/C14H15F2NO3/c1-3-7-20-14(18)17-6-5-9-12(16)11(19-4-2)8-10(15)13(9)17/h5-6,8H,3-4,7H2,1-2H3
InChIKeyLBXMVZRPNKKQGU-UHFFFAOYSA-N
MW283.27 g/mol
LogP3.71
Rot. Bonds4

About propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate

propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate (PubChem CID 122520634) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate.

Molecular Properties

Compound Namepropyl 5-ethoxy-4,7-difluoroindole-1-carboxylate
PubChem CID122520634
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Namepropyl 5-ethoxy-4,7-difluoroindole-1-carboxylate
SMILESCCCOC(=O)n1ccc2c(F)c(OCC)cc(F)c21
InChIInChI=1S/C14H15F2NO3/c1-3-7-20-14(18)17-6-5-9-12(16)11(19-4-2)8-10(15)13(9)17/h5-6,8H,3-4,7H2,1-2H3
InChIKeyLBXMVZRPNKKQGU-UHFFFAOYSA-N
XLogP3.71
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4,7-difluoro-5-methoxyindole-1-carboxylate
CID 134576019
ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate
CID 122520699
propyl 4,6-difluoro-5-[(2-methylpropan-2-yl)oxy]indole-1-carboxylate
CID 134573269
propan-2-yl 4,7-difluoro-5-[(2-methylpropan-2-yl)oxy]indole-1-carboxylate
CID 134573273
ethyl 4-fluoroindole-1-carboxylate
CID 137467243
butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 154364766
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
propyl 2,3-diethoxy-5,6-dihydroxybenzoate
CID 87961325
propyl 3,4,5-trifluorobenzoate
CID 63186256
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate
CID 164893368
propyl 2-(2-ethoxyphenoxy)acetate
CID 112724725

Frequently Asked Questions

What is the IUPAC name of propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate?
The IUPAC name of propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate (CID 122520634) is propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate.
What is the SMILES notation for propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate?
The canonical SMILES for propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate is CCCOC(=O)n1ccc2c(F)c(OCC)cc(F)c21.
What is the InChIKey of propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate?
The InChIKey is LBXMVZRPNKKQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-3-7-20-14(18)17-6-5-9-12(16)11(19-4-2)8-10(15)13(9)17/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate?
propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate has a molecular weight of 283.27 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate is sourced from PubChem (CID 122520634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).