ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate

C57H68F5N3O6 — CID 158560946

IUPACethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate
SMILESCCCCCCCCCCn1c(C(=O)OCC)cc2ccccc21.CCCCCCCCCCn1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc2ccccc21.CCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H26F5NO2.C21H31NO2.C11H11NO2/c1-2-3-4-5-6-7-8-11-14-31-17-13-10-9-12-16(17)15-18(31)25(32)33-24-22(29)20(27)19(26)21(28)23(24)30;1-3-5-6-7-8-9-10-13-16-22-19-15-12-11-14-18(19)17-20(22)21(23)24-4-2;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h9-10,12-13,15H,2-8,11,14H2,1H3;11-12,14-15,17H,3-10,13,16H2,1-2H3;3-7,12H,2H2,1H3
InChIKeyHQWMQVKRHGGCGZ-UHFFFAOYSA-N
MW986.18 g/mol
LogP16.00
Rot. Bonds24

About ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate

ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate (PubChem CID 158560946) has the molecular formula C57H68F5N3O6 and a molecular weight of 986.18 g/mol. Its IUPAC name is ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate
PubChem CID158560946
Molecular FormulaC57H68F5N3O6
Molecular Weight986.18 g/mol
Exact Mass985.50
IUPAC Nameethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate
SMILESCCCCCCCCCCn1c(C(=O)OCC)cc2ccccc21.CCCCCCCCCCn1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc2ccccc21.CCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H26F5NO2.C21H31NO2.C11H11NO2/c1-2-3-4-5-6-7-8-11-14-31-17-13-10-9-12-16(17)15-18(31)25(32)33-24-22(29)20(27)19(26)21(28)23(24)30;1-3-5-6-7-8-9-10-13-16-22-19-15-12-11-14-18(19)17-20(22)21(23)24-4-2;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h9-10,12-13,15H,2-8,11,14H2,1H3;11-12,14-15,17H,3-10,13,16H2,1-2H3;3-7,12H,2H2,1H3
InChIKeyHQWMQVKRHGGCGZ-UHFFFAOYSA-N
XLogP16.00
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.18
LogP ≤ 516.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate?
The IUPAC name of ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate (CID 158560946) is ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate?
The canonical SMILES for ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate is CCCCCCCCCCn1c(C(=O)OCC)cc2ccccc21.CCCCCCCCCCn1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc2ccccc21.CCOC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate?
The InChIKey is HQWMQVKRHGGCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5NO2.C21H31NO2.C11H11NO2/c1-2-3-4-5-6-7-8-11-14-31-17-13-10-9-12-16(17)15-18(31)25(32)33-24-22(29)20(27)19(26)21(28)23(24)30;1-3-5-6-7-8-9-10-13-16-22-19-15-12-11-14-18(19)17-20(22)21(23)24-4-2;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h9-10,12-13,15H,2-8,11,14H2,1H3;11-12,14-15,17H,3-10,13,16H2,1-2H3;3-7,12H,2H2,1H3.
What are the key properties of ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate?
ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate has a molecular weight of 986.18 g/mol, XLogP of 16.00, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-decylindole-2-carboxylate;ethyl 1H-indole-2-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-decylindole-2-carboxylate is sourced from PubChem (CID 158560946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).