ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate

C36H31F3N2O5 — CID 66657676

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C36H31F3N2O5/c1-4-40-29-10-8-7-9-26(29)27-19-23(13-17-30(27)40)41-31-18-16-25(46-24-14-11-22(12-15-24)36(37,38)39)20-28(31)34(35(43)45-6-3)32(41)21-33(42)44-5-2/h7-20H,4-6,21H2,1-3H3
InChIKeyFVMZEWBHSXXGMQ-UHFFFAOYSA-N
MW628.65 g/mol
LogP8.85
Rot. Bonds9

About ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (PubChem CID 66657676) has the molecular formula C36H31F3N2O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
PubChem CID66657676
Molecular FormulaC36H31F3N2O5
Molecular Weight628.65 g/mol
Exact Mass628.22
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C36H31F3N2O5/c1-4-40-29-10-8-7-9-26(29)27-19-23(13-17-30(27)40)41-31-18-16-25(46-24-14-11-22(12-15-24)36(37,38)39)20-28(31)34(35(43)45-6-3)32(41)21-33(42)44-5-2/h7-20H,4-6,21H2,1-3H3
InChIKeyFVMZEWBHSXXGMQ-UHFFFAOYSA-N
XLogP8.85
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (CID 66657676) is ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The InChIKey is FVMZEWBHSXXGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N2O5/c1-4-40-29-10-8-7-9-26(29)27-19-23(13-17-30(27)40)41-31-18-16-25(46-24-14-11-22(12-15-24)36(37,38)39)20-28(31)34(35(43)45-6-3)32(41)21-33(42)44-5-2/h7-20H,4-6,21H2,1-3H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate has a molecular weight of 628.65 g/mol, XLogP of 8.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is sourced from PubChem (CID 66657676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).