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

C32H41N5O8 — CID 67871086

IUPACbut-2-enedioic acid;N-[4-[3-[3-[2-(diethylamino)ethyl]-1H-indol-5-yl]-3-(2,5-dioxoimidazolidin-4-yl)propyl]phenyl]acetamide;hydrate
SMILESCCN(CC)CCc1c[nH]c2ccc(C(CCc3ccc(NC(C)=O)cc3)C3NC(=O)NC3=O)cc12.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H35N5O3.C4H4O4.H2O/c1-4-33(5-2)15-14-21-17-29-25-13-9-20(16-24(21)25)23(26-27(35)32-28(36)31-26)12-8-19-6-10-22(11-7-19)30-18(3)34;5-3(6)1-2-4(7)8;/h6-7,9-11,13,16-17,23,26,29H,4-5,8,12,14-15H2,1-3H3,(H,30,34)(H2,31,32,35,36);1-2H,(H,5,6)(H,7,8);1H2
InChIKeyPHTGZIXXSXUAQR-UHFFFAOYSA-N
MW623.71 g/mol
LogP2.82
Rot. Bonds13

About 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

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 (PubChem CID 67871086) has the molecular formula C32H41N5O8 and a molecular weight of 623.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[4-[3-[3-[2-(diethylamino)ethyl]-1H-indol-5-yl]-3-(2,5-dioxoimidazolidin-4-yl)propyl]phenyl]acetamide;hydrate
PubChem CID67871086
Molecular FormulaC32H41N5O8
Molecular Weight623.71 g/mol
Exact Mass623.30
IUPAC Namebut-2-enedioic acid;N-[4-[3-[3-[2-(diethylamino)ethyl]-1H-indol-5-yl]-3-(2,5-dioxoimidazolidin-4-yl)propyl]phenyl]acetamide;hydrate
SMILESCCN(CC)CCc1c[nH]c2ccc(C(CCc3ccc(NC(C)=O)cc3)C3NC(=O)NC3=O)cc12.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H35N5O3.C4H4O4.H2O/c1-4-33(5-2)15-14-21-17-29-25-13-9-20(16-24(21)25)23(26-27(35)32-28(36)31-26)12-8-19-6-10-22(11-7-19)30-18(3)34;5-3(6)1-2-4(7)8;/h6-7,9-11,13,16-17,23,26,29H,4-5,8,12,14-15H2,1-3H3,(H,30,34)(H2,31,32,35,36);1-2H,(H,5,6)(H,7,8);1H2
InChIKeyPHTGZIXXSXUAQR-UHFFFAOYSA-N
XLogP2.82
TPSA212.43 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 52.82
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

3-[1-[3-(2-aminoethyl)-1H-indol-5-yl]-2-phenylethyl]pyrrolidine-2,5-dione;but-2-enedioic acid;dihydrate
CID 67869790
4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid
CID 70382763
N-[3-[[1-[2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]acetamide
CID 10322070
N-[4-[2-[piperidin-4-yl-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]amino]ethyl]phenyl]acetamide
CID 67649802
N-[4-[[5-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]acetamide
CID 19023034
N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]cyclobutanecarboxamide
CID 46081793
N-[(2R)-1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]butan-2-yl]acetamide
CID 70821613
2-(4-acetamidophenyl)-N-[2-(diethylamino)ethyl]acetamide
CID 108792640
N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide
CID 70101925
N-[3-[[1-[2-[3-(2-aminoethyl)-1H-indol-5-yl]ethyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]acetamide
CID 10094407
N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
N-[4-[(3S)-3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 124542495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCc1c[nH]c2ccc(C(CCc3ccc(NC(C)=O)cc3)C3NC(=O)NC3=O)cc12.O.O=C(O)C=CC(=O)O.
What is the InChIKey of 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?
The InChIKey is PHTGZIXXSXUAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.C4H4O4.H2O/c1-4-33(5-2)15-14-21-17-29-25-13-9-20(16-24(21)25)23(26-27(35)32-28(36)31-26)12-8-19-6-10-22(11-7-19)30-18(3)34;5-3(6)1-2-4(7)8;/h6-7,9-11,13,16-17,23,26,29H,4-5,8,12,14-15H2,1-3H3,(H,30,34)(H2,31,32,35,36);1-2H,(H,5,6)(H,7,8);1H2.
What are the key properties of 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?
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 has a molecular weight of 623.71 g/mol, XLogP of 2.82, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67871086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).