3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate

C26H31N3O8 — CID 67869790

IUPAC3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate
SMILESNCCc1c[nH]c2ccc(C(Cc3ccccc3)C3CC(=O)NC3=O)cc12.O.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H23N3O2.C4H4O4.2H2O/c23-9-8-16-13-24-20-7-6-15(11-18(16)20)17(10-14-4-2-1-3-5-14)19-12-21(26)25-22(19)27;5-3(6)1-2-4(7)8;;/h1-7,11,13,17,19,24H,8-10,12,23H2,(H,25,26,27);1-2H,(H,5,6)(H,7,8);2*1H2
InChIKeyDIUGCFXRLBWZIN-UHFFFAOYSA-N
MW513.55 g/mol
LogP0.72
Rot. Bonds8

About 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate

3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate (PubChem CID 67869790) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate.

Molecular Properties

Compound Name3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate
PubChem CID67869790
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate
SMILESNCCc1c[nH]c2ccc(C(Cc3ccccc3)C3CC(=O)NC3=O)cc12.O.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H23N3O2.C4H4O4.2H2O/c23-9-8-16-13-24-20-7-6-15(11-18(16)20)17(10-14-4-2-1-3-5-14)19-12-21(26)25-22(19)27;5-3(6)1-2-4(7)8;;/h1-7,11,13,17,19,24H,8-10,12,23H2,(H,25,26,27);1-2H,(H,5,6)(H,7,8);2*1H2
InChIKeyDIUGCFXRLBWZIN-UHFFFAOYSA-N
XLogP0.72
TPSA225.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate
CID 67855158
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-phenylpropanoic acid
CID 67100143
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
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
2-[5-(2-phenylethyl)-1H-indol-3-yl]ethanamine
CID 22419950
1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidin-2-one
CID 19752560
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
but-2-enedioic acid;N-[4-[3-[3-[2-(diethylamino)ethyl]-1H-indol-5-yl]-3-(2,5-dioxoimidazolidin-4-yl)propyl]phenyl]acetamide;hydrate
CID 67871086
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1-benzylimidazolidine-2,4-dione
CID 67855202
ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
CID 54186822

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate?
The IUPAC name of 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate (CID 67869790) is 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate.
What is the SMILES notation for 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate?
The canonical SMILES for 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate is NCCc1c[nH]c2ccc(C(Cc3ccccc3)C3CC(=O)NC3=O)cc12.O.O.O=C(O)C=CC(=O)O.
What is the InChIKey of 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate?
The InChIKey is DIUGCFXRLBWZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C4H4O4.2H2O/c23-9-8-16-13-24-20-7-6-15(11-18(16)20)17(10-14-4-2-1-3-5-14)19-12-21(26)25-22(19)27;5-3(6)1-2-4(7)8;;/h1-7,11,13,17,19,24H,8-10,12,23H2,(H,25,26,27);1-2H,(H,5,6)(H,7,8);2*1H2.
What are the key properties of 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate?
3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate has a molecular weight of 513.55 g/mol, XLogP of 0.72, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate is sourced from PubChem (CID 67869790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).