tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol

C52H72Cl2F6N6O6 — CID 159790682

IUPACtert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol
SMILESCC(C)(C)OC(=O)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F.OCC(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H39N3O3.C21H31N3O.C4F6O2.CH2Cl2/c1-26(2,3)32-25(31)29-12-8-19(9-13-29)16-21(18-30)28-14-10-20(11-15-28)23-17-27-24-7-5-4-6-22(23)24;25-15-18(13-16-5-9-22-10-6-16)24-11-7-17(8-12-24)20-14-23-21-4-2-1-3-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h4-7,17,19-21,27,30H,8-16,18H2,1-3H3;1-4,14,16-18,22-23,25H,5-13,15H2;;1H2
InChIKeyNINAYIBMBHOKLF-UHFFFAOYSA-N
MW1062.08 g/mol
LogP10.51
Rot. Bonds11

About tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol

tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol (PubChem CID 159790682) has the molecular formula C52H72Cl2F6N6O6 and a molecular weight of 1062.08 g/mol. Its IUPAC name is tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol.

Molecular Properties

Compound Nametert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol
PubChem CID159790682
Molecular FormulaC52H72Cl2F6N6O6
Molecular Weight1062.08 g/mol
Exact Mass1060.48
IUPAC Nametert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol
SMILESCC(C)(C)OC(=O)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F.OCC(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H39N3O3.C21H31N3O.C4F6O2.CH2Cl2/c1-26(2,3)32-25(31)29-12-8-19(9-13-29)16-21(18-30)28-14-10-20(11-15-28)23-17-27-24-7-5-4-6-22(23)24;25-15-18(13-16-5-9-22-10-6-16)24-11-7-17(8-12-24)20-14-23-21-4-2-1-3-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h4-7,17,19-21,27,30H,8-16,18H2,1-3H3;1-4,14,16-18,22-23,25H,5-13,15H2;;1H2
InChIKeyNINAYIBMBHOKLF-UHFFFAOYSA-N
XLogP10.51
TPSA154.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.08
LogP ≤ 510.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol with MolForge

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Related Compounds

tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 58617726
tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate
CID 123560284
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
3-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 69407582
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655675
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23656071
tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate
CID 139510374
(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606147
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655676
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol?
The IUPAC name of tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol (CID 159790682) is tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol.
What is the SMILES notation for tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol?
The canonical SMILES for tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol is CC(C)(C)OC(=O)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F.OCC(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol?
The InChIKey is NINAYIBMBHOKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3.C21H31N3O.C4F6O2.CH2Cl2/c1-26(2,3)32-25(31)29-12-8-19(9-13-29)16-21(18-30)28-14-10-20(11-15-28)23-17-27-24-7-5-4-6-22(23)24;25-15-18(13-16-5-9-22-10-6-16)24-11-7-17(8-12-24)20-14-23-21-4-2-1-3-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h4-7,17,19-21,27,30H,8-16,18H2,1-3H3;1-4,14,16-18,22-23,25H,5-13,15H2;;1H2.
What are the key properties of tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol?
tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol has a molecular weight of 1062.08 g/mol, XLogP of 10.51, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol is sourced from PubChem (CID 159790682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).