ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate

C28H23Cl2N3O5 — CID 54754059

IUPACethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C28H23Cl2N3O5/c1-2-37-27(35)26-21(25-22(30)12-18(29)13-23(25)31-26)14-32-15-24(34)33(28(32)36)19-8-10-20(11-9-19)38-16-17-6-4-3-5-7-17/h3-13,31H,2,14-16H2,1H3
InChIKeyGBEUDOGWWAAOCL-UHFFFAOYSA-N
MW552.41 g/mol
LogP6.20
Rot. Bonds8

About ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate

ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate (PubChem CID 54754059) has the molecular formula C28H23Cl2N3O5 and a molecular weight of 552.41 g/mol. Its IUPAC name is ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate
PubChem CID54754059
Molecular FormulaC28H23Cl2N3O5
Molecular Weight552.41 g/mol
Exact Mass551.10
IUPAC Nameethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C28H23Cl2N3O5/c1-2-37-27(35)26-21(25-22(30)12-18(29)13-23(25)31-26)14-32-15-24(34)33(28(32)36)19-8-10-20(11-9-19)38-16-17-6-4-3-5-7-17/h3-13,31H,2,14-16H2,1H3
InChIKeyGBEUDOGWWAAOCL-UHFFFAOYSA-N
XLogP6.20
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.41
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[3-(4-acetylphenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10929042
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
1-benzyl-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 164659301
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate
CID 10693124
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride
CID 69424686
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58172045
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate (CID 54754059) is ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate?
The InChIKey is GBEUDOGWWAAOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O5/c1-2-37-27(35)26-21(25-22(30)12-18(29)13-23(25)31-26)14-32-15-24(34)33(28(32)36)19-8-10-20(11-9-19)38-16-17-6-4-3-5-7-17/h3-13,31H,2,14-16H2,1H3.
What are the key properties of ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate?
ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate has a molecular weight of 552.41 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 54754059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).