(E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid

C114H83Br2F15N10O12 — CID 159822165

IUPAC(E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid
SMILESCOc1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cc(Br)ccc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccc(Br)cc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccc(C)cc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cccc(OCc4ccccc4)c32)cc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N2O3.C22H17F3N2O3.C22H17F3N2O2.2C21H14BrF3N2O2/c1-18-10-20(12-23(11-18)28(29,30)31)15-33-16-22(13-21(14-32)27(34)35)24-8-5-9-25(26(24)33)36-17-19-6-3-2-4-7-19;1-13-6-14(8-17(7-13)22(23,24)25)11-27-12-16(9-15(10-26)21(28)29)20-18(27)4-3-5-19(20)30-2;1-13-3-4-19-17(9-16(10-26)21(28)29)12-27(20(19)7-13)11-15-5-14(2)6-18(8-15)22(23,24)25;1-12-4-13(6-16(5-12)21(23,24)25)10-27-11-15(7-14(9-26)20(28)29)18-8-17(22)2-3-19(18)27;1-12-4-13(6-16(5-12)21(23,24)25)10-27-11-15(7-14(9-26)20(28)29)18-3-2-17(22)8-19(18)27/h2-13,16H,15,17H2,1H3,(H,34,35);3-9,12H,11H2,1-2H3,(H,28,29);3-9,12H,11H2,1-2H3,(H,28,29);2*2-8,11H,10H2,1H3,(H,28,29)/b21-13+;15-9+;16-9+;2*14-7+
InChIKeyNMJLLVLRTYLMIO-DMEBQBDZSA-N
MW2229.75 g/mol
LogP28.46
Rot. Bonds24

About (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid

(E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid (PubChem CID 159822165) has the molecular formula C114H83Br2F15N10O12 and a molecular weight of 2229.75 g/mol. Its IUPAC name is (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid
PubChem CID159822165
Molecular FormulaC114H83Br2F15N10O12
Molecular Weight2229.75 g/mol
Exact Mass2226.43
IUPAC Name(E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid
SMILESCOc1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cc(Br)ccc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccc(Br)cc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccc(C)cc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cccc(OCc4ccccc4)c32)cc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N2O3.C22H17F3N2O3.C22H17F3N2O2.2C21H14BrF3N2O2/c1-18-10-20(12-23(11-18)28(29,30)31)15-33-16-22(13-21(14-32)27(34)35)24-8-5-9-25(26(24)33)36-17-19-6-3-2-4-7-19;1-13-6-14(8-17(7-13)22(23,24)25)11-27-12-16(9-15(10-26)21(28)29)20-18(27)4-3-5-19(20)30-2;1-13-3-4-19-17(9-16(10-26)21(28)29)12-27(20(19)7-13)11-15-5-14(2)6-18(8-15)22(23,24)25;1-12-4-13(6-16(5-12)21(23,24)25)10-27-11-15(7-14(9-26)20(28)29)18-8-17(22)2-3-19(18)27;1-12-4-13(6-16(5-12)21(23,24)25)10-27-11-15(7-14(9-26)20(28)29)18-3-2-17(22)8-19(18)27/h2-13,16H,15,17H2,1H3,(H,34,35);3-9,12H,11H2,1-2H3,(H,28,29);3-9,12H,11H2,1-2H3,(H,28,29);2*2-8,11H,10H2,1H3,(H,28,29)/b21-13+;15-9+;16-9+;2*14-7+
InChIKeyNMJLLVLRTYLMIO-DMEBQBDZSA-N
XLogP28.46
TPSA348.56 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002229.75
LogP ≤ 528.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159339145
(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727
3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid
CID 147663776
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374844
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-fluoroindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374852
ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
CID 174178765
[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile
CID 158119936
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate
CID 163551828
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate
CID 150749227
tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate
CID 153493865
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid (CID 159822165) is (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid is COc1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cc(Br)ccc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccc(Br)cc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccc(C)cc32)cc(C(F)(F)F)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cccc(OCc4ccccc4)c32)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The InChIKey is NMJLLVLRTYLMIO-DMEBQBDZSA-N. The full InChI is InChI=1S/C28H21F3N2O3.C22H17F3N2O3.C22H17F3N2O2.2C21H14BrF3N2O2/c1-18-10-20(12-23(11-18)28(29,30)31)15-33-16-22(13-21(14-32)27(34)35)24-8-5-9-25(26(24)33)36-17-19-6-3-2-4-7-19;1-13-6-14(8-17(7-13)22(23,24)25)11-27-12-16(9-15(10-26)21(28)29)20-18(27)4-3-5-19(20)30-2;1-13-3-4-19-17(9-16(10-26)21(28)29)12-27(20(19)7-13)11-15-5-14(2)6-18(8-15)22(23,24)25;1-12-4-13(6-16(5-12)21(23,24)25)10-27-11-15(7-14(9-26)20(28)29)18-8-17(22)2-3-19(18)27;1-12-4-13(6-16(5-12)21(23,24)25)10-27-11-15(7-14(9-26)20(28)29)18-3-2-17(22)8-19(18)27/h2-13,16H,15,17H2,1H3,(H,34,35);3-9,12H,11H2,1-2H3,(H,28,29);3-9,12H,11H2,1-2H3,(H,28,29);2*2-8,11H,10H2,1H3,(H,28,29)/b21-13+;15-9+;16-9+;2*14-7+.
What are the key properties of (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid?
(E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid has a molecular weight of 2229.75 g/mol, XLogP of 28.46, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 159822165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).