2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole

C59H65BrF6N8O4 — CID 158794716

IUPAC2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole
SMILESNC(=O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.[H]/N=C(\OC)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.c1ccc2c(C3CCNCC3)c[nH]c2c1
InChIInChI=1S/C30H33F3N4O2.C16H16BrF3N2O2.C13H16N2/c1-39-30(34)29(37-14-8-20(9-15-37)23-18-35-26-5-3-2-4-22(23)26)21-10-12-36(13-11-21)27(38)7-6-19-16-24(31)28(33)25(32)17-19;17-14(16(21)24)10-3-5-22(6-4-10)13(23)2-1-9-7-11(18)15(20)12(19)8-9;1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h2-7,16-18,20-21,29,34-35H,8-15H2,1H3;1-2,7-8,10,14H,3-6H2,(H2,21,24);1-4,9-10,14-15H,5-8H2/b7-6+,34-30-;2-1+;
InChIKeyISSMCOSHRHUUQG-LYOXIQAESA-N
MW1144.11 g/mol
LogP10.95
Rot. Bonds11

About 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole

2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole (PubChem CID 158794716) has the molecular formula C59H65BrF6N8O4 and a molecular weight of 1144.11 g/mol. Its IUPAC name is 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole.

Molecular Properties

Compound Name2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole
PubChem CID158794716
Molecular FormulaC59H65BrF6N8O4
Molecular Weight1144.11 g/mol
Exact Mass1142.42
IUPAC Name2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole
SMILESNC(=O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.[H]/N=C(\OC)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.c1ccc2c(C3CCNCC3)c[nH]c2c1
InChIInChI=1S/C30H33F3N4O2.C16H16BrF3N2O2.C13H16N2/c1-39-30(34)29(37-14-8-20(9-15-37)23-18-35-26-5-3-2-4-22(23)26)21-10-12-36(13-11-21)27(38)7-6-19-16-24(31)28(33)25(32)17-19;17-14(16(21)24)10-3-5-22(6-4-10)13(23)2-1-9-7-11(18)15(20)12(19)8-9;1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h2-7,16-18,20-21,29,34-35H,8-15H2,1H3;1-2,7-8,10,14H,3-6H2,(H2,21,24);1-4,9-10,14-15H,5-8H2/b7-6+,34-30-;2-1+;
InChIKeyISSMCOSHRHUUQG-LYOXIQAESA-N
XLogP10.95
TPSA163.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.11
LogP ≤ 510.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole with MolForge

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Related Compounds

N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide
CID 154193945
methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
CID 58617722
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 11512375
2-[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 67775708
2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 57344296
acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
CID 158329964
2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 57344307
N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide
CID 76839754
2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 23656431
2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid
CID 67774351
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid
CID 11678289
N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
CID 23633958

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole?
The IUPAC name of 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole (CID 158794716) is 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole.
What is the SMILES notation for 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole?
The canonical SMILES for 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole is NC(=O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.[H]/N=C(\OC)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.c1ccc2c(C3CCNCC3)c[nH]c2c1.
What is the InChIKey of 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole?
The InChIKey is ISSMCOSHRHUUQG-LYOXIQAESA-N. The full InChI is InChI=1S/C30H33F3N4O2.C16H16BrF3N2O2.C13H16N2/c1-39-30(34)29(37-14-8-20(9-15-37)23-18-35-26-5-3-2-4-22(23)26)21-10-12-36(13-11-21)27(38)7-6-19-16-24(31)28(33)25(32)17-19;17-14(16(21)24)10-3-5-22(6-4-10)13(23)2-1-9-7-11(18)15(20)12(19)8-9;1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h2-7,16-18,20-21,29,34-35H,8-15H2,1H3;1-2,7-8,10,14H,3-6H2,(H2,21,24);1-4,9-10,14-15H,5-8H2/b7-6+,34-30-;2-1+;.
What are the key properties of 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole?
2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole has a molecular weight of 1144.11 g/mol, XLogP of 10.95, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole is sourced from PubChem (CID 158794716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).