ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate

C32H33ClN2O5 — CID 66657710

IUPACethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(Cl)cc3)ccc2n1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C32H33ClN2O5/c1-3-38-30(36)21-29-31(32(37)39-4-2)27-20-26(40-25-14-8-22(33)9-15-25)16-17-28(27)35(29)24-12-10-23(11-13-24)34-18-6-5-7-19-34/h8-17,20H,3-7,18-19,21H2,1-2H3
InChIKeyXDEXJRISLQLRBW-UHFFFAOYSA-N
MW561.08 g/mol
LogP7.35
Rot. Bonds9

About ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate

ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate (PubChem CID 66657710) has the molecular formula C32H33ClN2O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate
PubChem CID66657710
Molecular FormulaC32H33ClN2O5
Molecular Weight561.08 g/mol
Exact Mass560.21
IUPAC Nameethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(Cl)cc3)ccc2n1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C32H33ClN2O5/c1-3-38-30(36)21-29-31(32(37)39-4-2)27-20-26(40-25-14-8-22(33)9-15-25)16-17-28(27)35(29)24-12-10-23(11-13-24)34-18-6-5-7-19-34/h8-17,20H,3-7,18-19,21H2,1-2H3
InChIKeyXDEXJRISLQLRBW-UHFFFAOYSA-N
XLogP7.35
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate (CID 66657710) is ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(Cl)cc3)ccc2n1-c1ccc(N2CCCCC2)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate?
The InChIKey is XDEXJRISLQLRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O5/c1-3-38-30(36)21-29-31(32(37)39-4-2)27-20-26(40-25-14-8-22(33)9-15-25)16-17-28(27)35(29)24-12-10-23(11-13-24)34-18-6-5-7-19-34/h8-17,20H,3-7,18-19,21H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate?
ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate has a molecular weight of 561.08 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate is sourced from PubChem (CID 66657710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).