bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate

C46H44N8O8 — CID 67855182

IUPACbis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate
SMILESNCCc1c[nH]c2ccc(CN3C(=O)C(Cc4ccccc4)N(OC(=O)/C=C\C(=O)ON4C(=O)N(Cc5ccc6[nH]cc(CCN)c6c5)C(=O)C4Cc4ccccc4)C3=O)cc12
InChIInChI=1S/C46H44N8O8/c47-19-17-33-25-49-37-13-11-31(21-35(33)37)27-51-43(57)39(23-29-7-3-1-4-8-29)53(45(51)59)61-41(55)15-16-42(56)62-54-40(24-30-9-5-2-6-10-30)44(58)52(46(54)60)28-32-12-14-38-36(22-32)34(18-20-48)26-50-38/h1-16,21-22,25-26,39-40,49-50H,17-20,23-24,27-28,47-48H2/b16-15-
InChIKeyBMVALVIXGFWTGP-NXVVXOECSA-N
MW836.91 g/mol
LogP4.58
Rot. Bonds16

About bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate

bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate (PubChem CID 67855182) has the molecular formula C46H44N8O8 and a molecular weight of 836.91 g/mol. Its IUPAC name is bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate
PubChem CID67855182
Molecular FormulaC46H44N8O8
Molecular Weight836.91 g/mol
Exact Mass836.33
IUPAC Namebis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate
SMILESNCCc1c[nH]c2ccc(CN3C(=O)C(Cc4ccccc4)N(OC(=O)/C=C\C(=O)ON4C(=O)N(Cc5ccc6[nH]cc(CCN)c6c5)C(=O)C4Cc4ccccc4)C3=O)cc12
InChIInChI=1S/C46H44N8O8/c47-19-17-33-25-49-37-13-11-31(21-35(33)37)27-51-43(57)39(23-29-7-3-1-4-8-29)53(45(51)59)61-41(55)15-16-42(56)62-54-40(24-30-9-5-2-6-10-30)44(58)52(46(54)60)28-32-12-14-38-36(22-32)34(18-20-48)26-50-38/h1-16,21-22,25-26,39-40,49-50H,17-20,23-24,27-28,47-48H2/b16-15-
InChIKeyBMVALVIXGFWTGP-NXVVXOECSA-N
XLogP4.58
TPSA217.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.91
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-benzylimidazolidine-2,4-dione;(Z)-but-2-enedioic acid;hydrate
CID 67855158
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1-benzylimidazolidine-2,4-dione
CID 67855202
1-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-benzylimidazolidin-2-one
CID 19752560
2-[5-(2-phenylethyl)-1H-indol-3-yl]ethanamine
CID 22419950
4-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide;but-2-enedioic acid
CID 70382763
1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-(2-phenylethyl)methanesulfonamide;hydrochloride
CID 13286067
methyl 4-[[1-[2-[3-(2-aminoethyl)-1H-indol-5-yl]ethyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzoate
CID 10478047
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-3-methylimidazolidine-2,4-dione
CID 10469232
N-[3-[[1-[2-[3-(2-aminoethyl)-1H-indol-5-yl]ethyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]acetamide
CID 10094407
2-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[2-(5-chloro-1H-indol-3-yl)ethyl]acetamide
CID 125434004
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

Frequently Asked Questions

What is the IUPAC name of bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate (CID 67855182) is bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate is NCCc1c[nH]c2ccc(CN3C(=O)C(Cc4ccccc4)N(OC(=O)/C=C\C(=O)ON4C(=O)N(Cc5ccc6[nH]cc(CCN)c6c5)C(=O)C4Cc4ccccc4)C3=O)cc12.
What is the InChIKey of bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate?
The InChIKey is BMVALVIXGFWTGP-NXVVXOECSA-N. The full InChI is InChI=1S/C46H44N8O8/c47-19-17-33-25-49-37-13-11-31(21-35(33)37)27-51-43(57)39(23-29-7-3-1-4-8-29)53(45(51)59)61-41(55)15-16-42(56)62-54-40(24-30-9-5-2-6-10-30)44(58)52(46(54)60)28-32-12-14-38-36(22-32)34(18-20-48)26-50-38/h1-16,21-22,25-26,39-40,49-50H,17-20,23-24,27-28,47-48H2/b16-15-.
What are the key properties of bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate?
bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate has a molecular weight of 836.91 g/mol, XLogP of 4.58, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-5-benzyl-2,4-dioxoimidazolidin-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67855182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).