1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate

C95H83N5O14 — CID 91320789

IUPAC1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCC(=O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=O)c1c(Cc2ccccc2)n(C)c2ccccc12.COC(=O)C(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12.COC(=O)C(=O)C=C(O)c1c(Cc2ccccc2)n(C)c2ccccc12.O=C(O)C(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H19NO4.C20H17NO4.C19H15NO4.C18H17NO.C17H15NO/c1-22-16-11-7-6-10-15(16)20(18(23)13-19(24)21(25)26-2)17(22)12-14-8-4-3-5-9-14;1-25-20(24)18(23)12-17(22)19-14-9-5-6-10-15(14)21-16(19)11-13-7-3-2-4-8-13;21-16(11-17(22)19(23)24)18-13-8-4-5-9-14(13)20-15(18)10-12-6-2-1-3-7-12;1-13(20)18-15-10-6-7-11-16(15)19(2)17(18)12-14-8-4-3-5-9-14;1-12(19)17-14-9-5-6-10-15(14)18-16(17)11-13-7-3-2-4-8-13/h3-11,13,23H,12H2,1-2H3;2-10,12,21-22H,11H2,1H3;1-9,11,20-21H,10H2,(H,23,24);3-11H,12H2,1-2H3;2-10,18H,11H2,1H3
InChIKeyLUFSTHCGVZEHBH-UHFFFAOYSA-N
MW1518.73 g/mol
LogP18.05
Rot. Bonds21

About 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate

1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 91320789) has the molecular formula C95H83N5O14 and a molecular weight of 1518.73 g/mol. Its IUPAC name is 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Name1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID91320789
Molecular FormulaC95H83N5O14
Molecular Weight1518.73 g/mol
Exact Mass1517.59
IUPAC Name1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCC(=O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=O)c1c(Cc2ccccc2)n(C)c2ccccc12.COC(=O)C(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12.COC(=O)C(=O)C=C(O)c1c(Cc2ccccc2)n(C)c2ccccc12.O=C(O)C(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H19NO4.C20H17NO4.C19H15NO4.C18H17NO.C17H15NO/c1-22-16-11-7-6-10-15(16)20(18(23)13-19(24)21(25)26-2)17(22)12-14-8-4-3-5-9-14;1-25-20(24)18(23)12-17(22)19-14-9-5-6-10-15(14)21-16(19)11-13-7-3-2-4-8-13;21-16(11-17(22)19(23)24)18-13-8-4-5-9-14(13)20-15(18)10-12-6-2-1-3-7-12;1-13(20)18-15-10-6-7-11-16(15)19(2)17(18)12-14-8-4-3-5-9-14;1-12(19)17-14-9-5-6-10-15(14)18-16(17)11-13-7-3-2-4-8-13/h3-11,13,23H,12H2,1-2H3;2-10,12,21-22H,11H2,1H3;1-9,11,20-21H,10H2,(H,23,24);3-11H,12H2,1-2H3;2-10,18H,11H2,1H3
InChIKeyLUFSTHCGVZEHBH-UHFFFAOYSA-N
XLogP18.05
TPSA293.17 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001518.73
LogP ≤ 518.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate 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

3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid
CID 10579101
23-Methyl-5,10,15,20-tetrakis(4-carboxyphenyl)-21H,23H-porphine
CID 5479496
N-Benzyl-5,10,15,20-tetrakis(4-carboxyphenyl)porphine
CID 16131312
3-(4,4-Difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
CID 162112022
Ytterbium carbazolate
CID 129709587
Palladium tetraphenyltetrabenzoporphyrinate
CID 129794792
ZINC tetrabenzoporphyrinate
CID 137234362
Methyl 2-carbazol-9-ylbenzoate
CID 139197453
4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid
CID 21285769
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole
CID 90722680
Ethyl 2,5-bis[(9-ethylcarbazol-3-yl)amino]-4-(1-hydroxy-3-oxoprop-2-enyl)benzoate
CID 90873622
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole
CID 91178410

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate (CID 91320789) is 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate is CC(=O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=O)c1c(Cc2ccccc2)n(C)c2ccccc12.COC(=O)C(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12.COC(=O)C(=O)C=C(O)c1c(Cc2ccccc2)n(C)c2ccccc12.O=C(O)C(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is LUFSTHCGVZEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4.C20H17NO4.C19H15NO4.C18H17NO.C17H15NO/c1-22-16-11-7-6-10-15(16)20(18(23)13-19(24)21(25)26-2)17(22)12-14-8-4-3-5-9-14;1-25-20(24)18(23)12-17(22)19-14-9-5-6-10-15(14)21-16(19)11-13-7-3-2-4-8-13;21-16(11-17(22)19(23)24)18-13-8-4-5-9-14(13)20-15(18)10-12-6-2-1-3-7-12;1-13(20)18-15-10-6-7-11-16(15)19(2)17(18)12-14-8-4-3-5-9-14;1-12(19)17-14-9-5-6-10-15(14)18-16(17)11-13-7-3-2-4-8-13/h3-11,13,23H,12H2,1-2H3;2-10,12,21-22H,11H2,1H3;1-9,11,20-21H,10H2,(H,23,24);3-11H,12H2,1-2H3;2-10,18H,11H2,1H3.
What are the key properties of 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 1518.73 g/mol, XLogP of 18.05, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 91320789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).