1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one

C93H83N5O10 — CID 162155828

IUPAC1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=O)C=C(O)c1c(Cc2ccccc2)n(C)c2ccccc12.CC(=O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=O)c1c(Cc2ccccc2)n(C)c2ccccc12.O=C(O)C(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H19NO2.C19H15NO4.C19H17NO2.C18H17NO.C17H15NO/c1-14(22)12-19(23)20-16-10-6-7-11-17(16)21(2)18(20)13-15-8-4-3-5-9-15;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(21)11-18(22)19-15-9-5-6-10-16(15)20-17(19)12-14-7-3-2-4-8-14;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/h3-12,23H,13H2,1-2H3;1-9,11,20-21H,10H2,(H,23,24);2-11,20,22H,12H2,1H3;3-11H,12H2,1-2H3;2-10,18H,11H2,1H3
InChIKeyHZSOYCMOZOXBCN-UHFFFAOYSA-N
MW1430.71 g/mol
LogP19.75
Rot. Bonds19

About 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one

1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one (PubChem CID 162155828) has the molecular formula C93H83N5O10 and a molecular weight of 1430.71 g/mol. Its IUPAC name is 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one
PubChem CID162155828
Molecular FormulaC93H83N5O10
Molecular Weight1430.71 g/mol
Exact Mass1429.61
IUPAC Name1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=O)C=C(O)c1c(Cc2ccccc2)n(C)c2ccccc12.CC(=O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=O)c1c(Cc2ccccc2)n(C)c2ccccc12.O=C(O)C(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H19NO2.C19H15NO4.C19H17NO2.C18H17NO.C17H15NO/c1-14(22)12-19(23)20-16-10-6-7-11-17(16)21(2)18(20)13-15-8-4-3-5-9-15;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(21)11-18(22)19-15-9-5-6-10-16(15)20-17(19)12-14-7-3-2-4-8-14;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/h3-12,23H,13H2,1-2H3;1-9,11,20-21H,10H2,(H,23,24);2-11,20,22H,12H2,1H3;3-11H,12H2,1-2H3;2-10,18H,11H2,1H3
InChIKeyHZSOYCMOZOXBCN-UHFFFAOYSA-N
XLogP19.75
TPSA240.57 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001430.71
LogP ≤ 519.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one with MolForge

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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
Asterriquinone SU-5503
CID 139584265
N-Benzyl-5,10,15,20-tetrakis(4-carboxyphenyl)porphine
CID 16131312
Tetra-(4-carboxy-phenyl) benzoporphyrin
CID 136464737
N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
(dichloro-lambda3-chloranyl)-(1H-indol-3-yl)methanone;bis(1H-indole);1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;N-methyl-1H-indole-3-carboxamide;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 160480773
Ytterbium carbazolate
CID 129709587
Palladium tetraphenyltetrabenzoporphyrinate
CID 129794792
ZINC tetrabenzoporphyrinate
CID 137234362
Methyl 2-carbazol-9-ylbenzoate
CID 139197453
3-[2-(1H-indol-2-yl)-1-methylindol-3-yl]-3-oxopropanenitrile
CID 168339306

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-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one (CID 162155828) is 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for 1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one is CC(=O)C=C(O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=O)C=C(O)c1c(Cc2ccccc2)n(C)c2ccccc12.CC(=O)c1c(Cc2ccccc2)[nH]c2ccccc12.CC(=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-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is HZSOYCMOZOXBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2.C19H15NO4.C19H17NO2.C18H17NO.C17H15NO/c1-14(22)12-19(23)20-16-10-6-7-11-17(16)21(2)18(20)13-15-8-4-3-5-9-15;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(21)11-18(22)19-15-9-5-6-10-16(15)20-17(19)12-14-7-3-2-4-8-14;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/h3-12,23H,13H2,1-2H3;1-9,11,20-21H,10H2,(H,23,24);2-11,20,22H,12H2,1H3;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-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one?
1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one has a molecular weight of 1430.71 g/mol, XLogP of 19.75, 19 rotatable bonds, 7 hydrogen bond donors, and 11 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-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 162155828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).