1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one

C69H69N5O19 — CID 158540067

IUPAC1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one
SMILESCCCc1ccc2c(c1)c(C(O)=CC(C)=O)cn2C.CCOc1ccc2c(c1)c(C(C)=O)cn2C.CCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)O)cn2C.Cn1cc(C(O)=CC(=O)C(=O)O)c2cc(O)ccc21.O=C(O)C(=O)C=C(O)c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C16H19NO2.C15H15NO5.C13H11NO5.C13H15NO2.C12H9NO5/c1-4-5-12-6-7-15-13(9-12)14(10-17(15)3)16(19)8-11(2)18;1-3-21-9-4-5-12-10(6-9)11(8-16(12)2)13(17)7-14(18)15(19)20;1-14-6-9(11(16)5-12(17)13(18)19)8-4-7(15)2-3-10(8)14;1-4-16-10-5-6-13-11(7-10)12(9(2)15)8-14(13)3;14-6-1-2-9-7(3-6)8(5-13-9)10(15)4-11(16)12(17)18/h6-10,19H,4-5H2,1-3H3;4-8,17H,3H2,1-2H3,(H,19,20);2-6,15-16H,1H3,(H,18,19);5-8H,4H2,1-3H3;1-5,13-15H,(H,17,18)
InChIKeyMLCQPZKLMXCJOK-UHFFFAOYSA-N
MW1272.33 g/mol
LogP11.39
Rot. Bonds18

About 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one

1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one (PubChem CID 158540067) has the molecular formula C69H69N5O19 and a molecular weight of 1272.33 g/mol. Its IUPAC name is 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one
PubChem CID158540067
Molecular FormulaC69H69N5O19
Molecular Weight1272.33 g/mol
Exact Mass1271.46
IUPAC Name1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one
SMILESCCCc1ccc2c(c1)c(C(O)=CC(C)=O)cn2C.CCOc1ccc2c(c1)c(C(C)=O)cn2C.CCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)O)cn2C.Cn1cc(C(O)=CC(=O)C(=O)O)c2cc(O)ccc21.O=C(O)C(=O)C=C(O)c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C16H19NO2.C15H15NO5.C13H11NO5.C13H15NO2.C12H9NO5/c1-4-5-12-6-7-15-13(9-12)14(10-17(15)3)16(19)8-11(2)18;1-3-21-9-4-5-12-10(6-9)11(8-16(12)2)13(17)7-14(18)15(19)20;1-14-6-9(11(16)5-12(17)13(18)19)8-4-7(15)2-3-10(8)14;1-4-16-10-5-6-13-11(7-10)12(9(2)15)8-14(13)3;14-6-1-2-9-7(3-6)8(5-13-9)10(15)4-11(16)12(17)18/h6-10,19H,4-5H2,1-3H3;4-8,17H,3H2,1-2H3,(H,19,20);2-6,15-16H,1H3,(H,18,19);5-8H,4H2,1-3H3;1-5,13-15H,(H,17,18)
InChIKeyMLCQPZKLMXCJOK-UHFFFAOYSA-N
XLogP11.39
TPSA372.60 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001272.33
LogP ≤ 511.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
CID 72707588
3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one
CID 158346067
2-(3-ethoxycarbonylindol-1-yl)acetic acid;ethyl 1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylate;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxamide;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylic acid;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 158967652
5-[3-(tert-butylcarbamoyl)phenyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-methyl-2-(4-methylphenyl)-6H-furo[2,3-e]indole-3-carboxamide;2-[5-[3-(tert-butylcarbamoyl)phenyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid;5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-8-[2-(methylamino)-2-oxoacetyl]-2-(4-methylphenyl)-6H-furo[2,3-e]indole-3-carboxamide;3-[3-(methylcarbamoyl)-2-(4-methylphenyl)-6H-furo[2,3-e]indol-5-yl]benzoic acid;3-[3-(methylcarbamoyl)-2-(4-methylphenyl)-6-(2,2,2-trifluoroacetyl)furo[2,3-e]indol-5-yl]benzoic acid
CID 160111786
ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 160830435
2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-[(1R)-1,2-dihydroxyethyl]indol-3-yl]-2-oxoacetic acid;5-ethenyl-1H-indole;5-[4-(5-ethenylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole-5-carbaldehyde;methyl 2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-ethenylindol-3-yl]-2-oxoacetate
CID 161514121
2-(1-Ethyl-5-methoxy-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 139080611
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(5-hydroxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 5-hydroxy-1H-indole-3-carboxylate
CID 68137916
benzyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-methyl-1H-indole-3-carboxylate;benzyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 69853287
benzyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate;benzyl 2-methyl-5-(3-oxobutan-2-yloxy)-1H-indole-3-carboxylate
CID 69854655
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(5-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 5-methoxy-1H-indole-3-carboxylate
CID 88839255
4-Hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate
CID 90901437

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one?
The IUPAC name of 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one (CID 158540067) is 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one?
The canonical SMILES for 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one is CCCc1ccc2c(c1)c(C(O)=CC(C)=O)cn2C.CCOc1ccc2c(c1)c(C(C)=O)cn2C.CCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)O)cn2C.Cn1cc(C(O)=CC(=O)C(=O)O)c2cc(O)ccc21.O=C(O)C(=O)C=C(O)c1c[nH]c2ccc(O)cc12.
What is the InChIKey of 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one?
The InChIKey is MLCQPZKLMXCJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.C15H15NO5.C13H11NO5.C13H15NO2.C12H9NO5/c1-4-5-12-6-7-15-13(9-12)14(10-17(15)3)16(19)8-11(2)18;1-3-21-9-4-5-12-10(6-9)11(8-16(12)2)13(17)7-14(18)15(19)20;1-14-6-9(11(16)5-12(17)13(18)19)8-4-7(15)2-3-10(8)14;1-4-16-10-5-6-13-11(7-10)12(9(2)15)8-14(13)3;14-6-1-2-9-7(3-6)8(5-13-9)10(15)4-11(16)12(17)18/h6-10,19H,4-5H2,1-3H3;4-8,17H,3H2,1-2H3,(H,19,20);2-6,15-16H,1H3,(H,18,19);5-8H,4H2,1-3H3;1-5,13-15H,(H,17,18).
What are the key properties of 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one?
1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one has a molecular weight of 1272.33 g/mol, XLogP of 11.39, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-1-methylindol-3-yl)ethanone;4-(5-ethoxy-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(5-hydroxy-1-methylindol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-(1-methyl-5-propylindol-3-yl)but-3-en-2-one is sourced from PubChem (CID 158540067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).