ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate

C30H29F3N2O5 — CID 66657576

IUPACethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C30H29F3N2O5/c1-5-38-27(36)18-26-28(29(37)39-6-2)24-17-23(40-22-13-7-19(8-14-22)30(31,32)33)15-16-25(24)35(26)21-11-9-20(10-12-21)34(3)4/h7-17H,5-6,18H2,1-4H3
InChIKeyKVFLRLNKOYCEOW-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.79
Rot. Bonds9

About ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate

ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (PubChem CID 66657576) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
PubChem CID66657576
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Nameethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C30H29F3N2O5/c1-5-38-27(36)18-26-28(29(37)39-6-2)24-17-23(40-22-13-7-19(8-14-22)30(31,32)33)15-16-25(24)35(26)21-11-9-20(10-12-21)34(3)4/h7-17H,5-6,18H2,1-4H3
InChIKeyKVFLRLNKOYCEOW-UHFFFAOYSA-N
XLogP6.79
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.79
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 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (CID 66657576) is ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The InChIKey is KVFLRLNKOYCEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-5-38-27(36)18-26-28(29(37)39-6-2)24-17-23(40-22-13-7-19(8-14-22)30(31,32)33)15-16-25(24)35(26)21-11-9-20(10-12-21)34(3)4/h7-17H,5-6,18H2,1-4H3.
What are the key properties of ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is sourced from PubChem (CID 66657576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).