2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid

C29H32N6O7 — CID 18504838

IUPAC2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid
SMILESCc1nnc(-c2ccc(N3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc2)o1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H28N6O3.C4H4O4/c1-17-28-29-25(34-17)18-2-4-20(5-3-18)30-10-12-31(13-11-30)24(32)16-33-21-6-7-23-22(14-21)19(8-9-26)15-27-23;5-3(6)1-2-4(7)8/h2-7,14-15,27H,8-13,16,26H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAXRRXQCJGZOQNR-WLHGVMLRSA-N
MW576.61 g/mol
LogP2.47
Rot. Bonds9

About 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid (PubChem CID 18504838) has the molecular formula C29H32N6O7 and a molecular weight of 576.61 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid
PubChem CID18504838
Molecular FormulaC29H32N6O7
Molecular Weight576.61 g/mol
Exact Mass576.23
IUPAC Name2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid
SMILESCc1nnc(-c2ccc(N3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc2)o1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H28N6O3.C4H4O4/c1-17-28-29-25(34-17)18-2-4-20(5-3-18)30-10-12-31(13-11-30)24(32)16-33-21-6-7-23-22(14-21)19(8-9-26)15-27-23;5-3(6)1-2-4(7)8/h2-7,14-15,27H,8-13,16,26H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAXRRXQCJGZOQNR-WLHGVMLRSA-N
XLogP2.47
TPSA188.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid with MolForge

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Related Compounds

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 15411583
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 19691157
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxoethoxy]-1H-indol-3-yl]ethylazanium
CID 137349273
6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 19691191
ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone
CID 90905106
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[2-(2-methoxyphenyl)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 139980576
bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol
CID 71308727
3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol
CID 166640054
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
2-(3,4-difluorophenoxy)-1-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 53134054
2-(4-chlorophenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 52998844

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid?
The IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid (CID 18504838) is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid?
The canonical SMILES for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid is Cc1nnc(-c2ccc(N3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc2)o1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid?
The InChIKey is AXRRXQCJGZOQNR-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H28N6O3.C4H4O4/c1-17-28-29-25(34-17)18-2-4-20(5-3-18)30-10-12-31(13-11-30)24(32)16-33-21-6-7-23-22(14-21)19(8-9-26)15-27-23;5-3(6)1-2-4(7)8/h2-7,14-15,27H,8-13,16,26H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid?
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid has a molecular weight of 576.61 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 18504838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).