tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate

C22H28N2O5 — CID 53384253

IUPACtert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate
SMILESCCOC(=O)C1=CCC(c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)NC1
InChIInChI=1S/C22H28N2O5/c1-6-28-20(25)15-8-10-17(23-13-15)19-11-14-7-9-16(27-5)12-18(14)24(19)21(26)29-22(2,3)4/h7-9,11-12,17,23H,6,10,13H2,1-5H3
InChIKeyFKLOABSRLJRGDN-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate

tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate (PubChem CID 53384253) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate
PubChem CID53384253
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nametert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate
SMILESCCOC(=O)C1=CCC(c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)NC1
InChIInChI=1S/C22H28N2O5/c1-6-28-20(25)15-8-10-17(23-13-15)19-11-14-7-9-16(27-5)12-18(14)24(19)21(26)29-22(2,3)4/h7-9,11-12,17,23H,6,10,13H2,1-5H3
InChIKeyFKLOABSRLJRGDN-UHFFFAOYSA-N
XLogP3.96
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate (CID 53384253) is tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate is CCOC(=O)C1=CCC(c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)NC1.
What is the InChIKey of tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate?
The InChIKey is FKLOABSRLJRGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-6-28-20(25)15-8-10-17(23-13-15)19-11-14-7-9-16(27-5)12-18(14)24(19)21(26)29-22(2,3)4/h7-9,11-12,17,23H,6,10,13H2,1-5H3.
What are the key properties of tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate?
tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-ethoxycarbonyl-1,2,3,6-tetrahydropyridin-2-yl)-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 53384253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).