4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid

C32H31N5O7 — CID 70382763

IUPAC4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid
SMILESNCCc1c[nH]c2ccc(CC3NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)cc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H27N5O3.C4H4O4/c29-13-12-21-16-30-24-11-8-19(14-23(21)24)15-25-27(35)33(28(36)32-25)17-18-6-9-20(10-7-18)26(34)31-22-4-2-1-3-5-22;5-3(6)1-2-4(7)8/h1-11,14,16,25,30H,12-13,15,17,29H2,(H,31,34)(H,32,36);1-2H,(H,5,6)(H,7,8)
InChIKeyVIKNYSQZDADMOL-UHFFFAOYSA-N
MW597.63 g/mol
LogP3.30
Rot. Bonds10

About 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid

4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid (PubChem CID 70382763) has the molecular formula C32H31N5O7 and a molecular weight of 597.63 g/mol. Its IUPAC name is 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid.

Molecular Properties

Compound Name4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid
PubChem CID70382763
Molecular FormulaC32H31N5O7
Molecular Weight597.63 g/mol
Exact Mass597.22
IUPAC Name4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid
SMILESNCCc1c[nH]c2ccc(CC3NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)cc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H27N5O3.C4H4O4/c29-13-12-21-16-30-24-11-8-19(14-23(21)24)15-25-27(35)33(28(36)32-25)17-18-6-9-20(10-7-18)26(34)31-22-4-2-1-3-5-22;5-3(6)1-2-4(7)8/h1-11,14,16,25,30H,12-13,15,17,29H2,(H,31,34)(H,32,36);1-2H,(H,5,6)(H,7,8)
InChIKeyVIKNYSQZDADMOL-UHFFFAOYSA-N
XLogP3.30
TPSA194.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

N-[3-[[1-[2-[3-(2-aminoethyl)-1H-indol-5-yl]ethyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]acetamide
CID 10094407
methyl 4-[[1-[2-[3-(2-aminoethyl)-1H-indol-5-yl]ethyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzoate
CID 10478047
4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzamide
CID 24606105
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-methylimidazolidine-2,4-dione
CID 10469232
1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate
CID 67855158
5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-3-[(4-phenoxyphenyl)methyl]imidazolidine-2,4-dione
CID 10412986
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
N-[3-[[1-[2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]acetamide
CID 10322070
2-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[2-(5-chloro-1H-indol-3-yl)ethyl]acetamide
CID 125434004
(5R)-5-(1H-indol-3-ylmethyl)-3-[[4-[[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]imidazolidine-2,4-dione
CID 92535449
bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate
CID 67855182
3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol
CID 166640054

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid?
The IUPAC name of 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid (CID 70382763) is 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid.
What is the SMILES notation for 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid?
The canonical SMILES for 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid is NCCc1c[nH]c2ccc(CC3NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)cc12.O=C(O)C=CC(=O)O.
What is the InChIKey of 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid?
The InChIKey is VIKNYSQZDADMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3.C4H4O4/c29-13-12-21-16-30-24-11-8-19(14-23(21)24)15-25-27(35)33(28(36)32-25)17-18-6-9-20(10-7-18)26(34)31-22-4-2-1-3-5-22;5-3(6)1-2-4(7)8/h1-11,14,16,25,30H,12-13,15,17,29H2,(H,31,34)(H,32,36);1-2H,(H,5,6)(H,7,8).
What are the key properties of 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid?
4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid has a molecular weight of 597.63 g/mol, XLogP of 3.30, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid is sourced from PubChem (CID 70382763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).