1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate

C25H28N4O7 — CID 67855158

IUPAC1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate
SMILESNCCc1c[nH]c2ccc(CN3CC(=O)N(Cc4ccccc4)C3=O)cc12.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H22N4O2.C4H4O4.H2O/c22-9-8-17-11-23-19-7-6-16(10-18(17)19)12-24-14-20(26)25(21(24)27)13-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8;/h1-7,10-11,23H,8-9,12-14,22H2;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyACHAOUVZBOJSGW-FJOGWHKWSA-N
MW496.52 g/mol
LogP1.52
Rot. Bonds8

About 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate

1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate (PubChem CID 67855158) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate.

Molecular Properties

Compound Name1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate
PubChem CID67855158
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate
SMILESNCCc1c[nH]c2ccc(CN3CC(=O)N(Cc4ccccc4)C3=O)cc12.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H22N4O2.C4H4O4.H2O/c22-9-8-17-11-23-19-7-6-16(10-18(17)19)12-24-14-20(26)25(21(24)27)13-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8;/h1-7,10-11,23H,8-9,12-14,22H2;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyACHAOUVZBOJSGW-FJOGWHKWSA-N
XLogP1.52
TPSA188.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidin-2-one
CID 19752560
bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate
CID 67855182
4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid
CID 70382763
2-[5-(2-phenylethyl)-1H-indol-3-yl]ethanamine
CID 22419950
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1-benzylimidazolidine-2,4-dione
CID 67855202
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate
CID 67869790
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
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid
CID 68519223
1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-(2-phenylethyl)methanesulfonamide;hydrochloride
CID 13286067

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate?
The IUPAC name of 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate (CID 67855158) is 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate.
What is the SMILES notation for 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate?
The canonical SMILES for 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate is NCCc1c[nH]c2ccc(CN3CC(=O)N(Cc4ccccc4)C3=O)cc12.O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate?
The InChIKey is ACHAOUVZBOJSGW-FJOGWHKWSA-N. The full InChI is InChI=1S/C21H22N4O2.C4H4O4.H2O/c22-9-8-17-11-23-19-7-6-16(10-18(17)19)12-24-14-20(26)25(21(24)27)13-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8;/h1-7,10-11,23H,8-9,12-14,22H2;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;.
What are the key properties of 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate?
1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate has a molecular weight of 496.52 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate is sourced from PubChem (CID 67855158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).