tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C56H76Cl2F6N6O8 — CID 158461278

IUPACtert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H41N3O4.C23H33N3O2.C4F6O2.CH2Cl2/c1-5-34-26(32)25(18-20-10-14-31(15-11-20)27(33)35-28(2,3)4)30-16-12-21(13-17-30)23-19-29-24-9-7-6-8-22(23)24;1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h6-9,19-21,25,29H,5,10-18H2,1-4H3;3-6,16-18,22,24-25H,2,7-15H2,1H3;;1H2
InChIKeyHFEXGTRHOVAKES-UHFFFAOYSA-N
MW1146.15 g/mol
LogP11.66
Rot. Bonds13

About tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158461278) has the molecular formula C56H76Cl2F6N6O8 and a molecular weight of 1146.15 g/mol. Its IUPAC name is tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Nametert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158461278
Molecular FormulaC56H76Cl2F6N6O8
Molecular Weight1146.15 g/mol
Exact Mass1144.50
IUPAC Nametert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H41N3O4.C23H33N3O2.C4F6O2.CH2Cl2/c1-5-34-26(32)25(18-20-10-14-31(15-11-20)27(33)35-28(2,3)4)30-16-12-21(13-17-30)23-19-29-24-9-7-6-8-22(23)24;1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h6-9,19-21,25,29H,5,10-18H2,1-4H3;3-6,16-18,22,24-25H,2,7-15H2,1H3;;1H2
InChIKeyHFEXGTRHOVAKES-UHFFFAOYSA-N
XLogP11.66
TPSA166.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.15
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158461278) is tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is HFEXGTRHOVAKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4.C23H33N3O2.C4F6O2.CH2Cl2/c1-5-34-26(32)25(18-20-10-14-31(15-11-20)27(33)35-28(2,3)4)30-16-12-21(13-17-30)23-19-29-24-9-7-6-8-22(23)24;1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h6-9,19-21,25,29H,5,10-18H2,1-4H3;3-6,16-18,22,24-25H,2,7-15H2,1H3;;1H2.
What are the key properties of tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1146.15 g/mol, XLogP of 11.66, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158461278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).