1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium

C123H122F6N5O14Pd- — CID 159232665

IUPAC1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium
SMILESCC(=O)c1c(C(C)C)n(Cc2ccccc2)c2ccc(O)cc12.CC(C)c1c(C(=O)/C=C/c2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C(=O)O)c2cc(O)ccc2n1Cc1ccccc1.CCOC(=O)c1c(C(C)C)n(Cc2ccccc2)c2ccc(O)cc12.CO.O=Cc1ccc(F)c(F)c1.[CH3-].[Pd]
InChIInChI=1S/C27H25F2NO2.C27H23F2NO2.C21H23NO3.C20H21NO2.C19H19NO3.C7H4F2O.CH4O.CH3.Pd/c2*1-17(2)27-26(25(32)13-9-18-8-11-22(28)23(29)14-18)21-15-20(31)10-12-24(21)30(27)16-19-6-4-3-5-7-19;1-4-25-21(24)19-17-12-16(23)10-11-18(17)22(20(19)14(2)3)13-15-8-6-5-7-9-15;1-13(2)20-19(14(3)22)17-11-16(23)9-10-18(17)21(20)12-15-7-5-4-6-8-15;1-12(2)18-17(19(22)23)15-10-14(21)8-9-16(15)20(18)11-13-6-4-3-5-7-13;8-6-2-1-5(4-10)3-7(6)9;1-2;;/h3-8,10-12,14-15,17,31H,9,13,16H2,1-2H3;3-15,17,31H,16H2,1-2H3;5-12,14,23H,4,13H2,1-3H3;4-11,13,23H,12H2,1-3H3;3-10,12,21H,11H2,1-2H3,(H,22,23);1-4H;2H,1H3;1H3;/q;;;;;;;-1;/b;13-9+;;;;;;;
InChIKeyFIACYZUSSBQIPK-LGNJMDAXSA-N
MW2114.76 g/mol
LogP28.77
Rot. Bonds27

About 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium

1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium (PubChem CID 159232665) has the molecular formula C123H122F6N5O14Pd- and a molecular weight of 2114.76 g/mol. Its IUPAC name is 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium.

Molecular Properties

Compound Name1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium
PubChem CID159232665
Molecular FormulaC123H122F6N5O14Pd-
Molecular Weight2114.76 g/mol
Exact Mass2112.79
IUPAC Name1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium
SMILESCC(=O)c1c(C(C)C)n(Cc2ccccc2)c2ccc(O)cc12.CC(C)c1c(C(=O)/C=C/c2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C(=O)O)c2cc(O)ccc2n1Cc1ccccc1.CCOC(=O)c1c(C(C)C)n(Cc2ccccc2)c2ccc(O)cc12.CO.O=Cc1ccc(F)c(F)c1.[CH3-].[Pd]
InChIInChI=1S/C27H25F2NO2.C27H23F2NO2.C21H23NO3.C20H21NO2.C19H19NO3.C7H4F2O.CH4O.CH3.Pd/c2*1-17(2)27-26(25(32)13-9-18-8-11-22(28)23(29)14-18)21-15-20(31)10-12-24(21)30(27)16-19-6-4-3-5-7-19;1-4-25-21(24)19-17-12-16(23)10-11-18(17)22(20(19)14(2)3)13-15-8-6-5-7-9-15;1-13(2)20-19(14(3)22)17-11-16(23)9-10-18(17)21(20)12-15-7-5-4-6-8-15;1-12(2)18-17(19(22)23)15-10-14(21)8-9-16(15)20(18)11-13-6-4-3-5-7-13;8-6-2-1-5(4-10)3-7(6)9;1-2;;/h3-8,10-12,14-15,17,31H,9,13,16H2,1-2H3;3-15,17,31H,16H2,1-2H3;5-12,14,23H,4,13H2,1-3H3;4-11,13,23H,12H2,1-3H3;3-10,12,21H,11H2,1-2H3,(H,22,23);1-4H;2H,1H3;1H3;/q;;;;;;;-1;/b;13-9+;;;;;;;
InChIKeyFIACYZUSSBQIPK-LGNJMDAXSA-N
XLogP28.77
TPSA277.91 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.76
LogP ≤ 528.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium?
The IUPAC name of 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium (CID 159232665) is 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium.
What is the SMILES notation for 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium?
The canonical SMILES for 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium is CC(=O)c1c(C(C)C)n(Cc2ccccc2)c2ccc(O)cc12.CC(C)c1c(C(=O)/C=C/c2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C(=O)O)c2cc(O)ccc2n1Cc1ccccc1.CCOC(=O)c1c(C(C)C)n(Cc2ccccc2)c2ccc(O)cc12.CO.O=Cc1ccc(F)c(F)c1.[CH3-].[Pd].
What is the InChIKey of 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium?
The InChIKey is FIACYZUSSBQIPK-LGNJMDAXSA-N. The full InChI is InChI=1S/C27H25F2NO2.C27H23F2NO2.C21H23NO3.C20H21NO2.C19H19NO3.C7H4F2O.CH4O.CH3.Pd/c2*1-17(2)27-26(25(32)13-9-18-8-11-22(28)23(29)14-18)21-15-20(31)10-12-24(21)30(27)16-19-6-4-3-5-7-19;1-4-25-21(24)19-17-12-16(23)10-11-18(17)22(20(19)14(2)3)13-15-8-6-5-7-9-15;1-13(2)20-19(14(3)22)17-11-16(23)9-10-18(17)21(20)12-15-7-5-4-6-8-15;1-12(2)18-17(19(22)23)15-10-14(21)8-9-16(15)20(18)11-13-6-4-3-5-7-13;8-6-2-1-5(4-10)3-7(6)9;1-2;;/h3-8,10-12,14-15,17,31H,9,13,16H2,1-2H3;3-15,17,31H,16H2,1-2H3;5-12,14,23H,4,13H2,1-3H3;4-11,13,23H,12H2,1-3H3;3-10,12,21H,11H2,1-2H3,(H,22,23);1-4H;2H,1H3;1H3;/q;;;;;;;-1;/b;13-9+;;;;;;;.
What are the key properties of 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium?
1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium has a molecular weight of 2114.76 g/mol, XLogP of 28.77, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylic acid;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;(E)-1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one;1-(1-benzyl-5-hydroxy-2-propan-2-ylindol-3-yl)ethanone;carbanide;3,4-difluorobenzaldehyde;ethyl 1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carboxylate;methanol;palladium is sourced from PubChem (CID 159232665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).