tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate

C77H69F9N6O13 — CID 161300632

IUPACtert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1.COC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)OC(C)(C)C)cn2Cc1cc(C)cc(C(F)(F)F)c1.COC(=O)c1cccc2c1c(C=O)cn2Cc1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]CC(=O)OC(C)(C)C
InChIInChI=1S/C27H25F3N2O4.C23H17F3N2O4.C20H16F3NO3.C7H11NO2/c1-16-9-17(11-20(10-16)27(28,29)30)14-32-15-19(12-18(13-31)24(33)36-26(2,3)4)23-21(25(34)35-5)7-6-8-22(23)32;1-13-6-14(8-17(7-13)23(24,25)26)11-28-12-16(9-15(10-27)21(29)30)20-18(22(31)32-2)4-3-5-19(20)28;1-12-6-13(8-15(7-12)20(21,22)23)9-24-10-14(11-25)18-16(19(26)27-2)4-3-5-17(18)24;1-7(2,3)10-6(9)5-8-4/h6-12,15H,14H2,1-5H3;3-9,12H,11H2,1-2H3,(H,29,30);3-8,10-11H,9H2,1-2H3;5H2,1-3H3/b18-12+;15-9+;;
InChIKeyVHOIKWQAJWLOKW-LQZUMOOJSA-N
MW1457.41 g/mol
LogP16.71
Rot. Bonds15

About tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate

tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate (PubChem CID 161300632) has the molecular formula C77H69F9N6O13 and a molecular weight of 1457.41 g/mol. Its IUPAC name is tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate
PubChem CID161300632
Molecular FormulaC77H69F9N6O13
Molecular Weight1457.41 g/mol
Exact Mass1456.48
IUPAC Nametert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1.COC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)OC(C)(C)C)cn2Cc1cc(C)cc(C(F)(F)F)c1.COC(=O)c1cccc2c1c(C=O)cn2Cc1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]CC(=O)OC(C)(C)C
InChIInChI=1S/C27H25F3N2O4.C23H17F3N2O4.C20H16F3NO3.C7H11NO2/c1-16-9-17(11-20(10-16)27(28,29)30)14-32-15-19(12-18(13-31)24(33)36-26(2,3)4)23-21(25(34)35-5)7-6-8-22(23)32;1-13-6-14(8-17(7-13)23(24,25)26)11-28-12-16(9-15(10-27)21(29)30)20-18(22(31)32-2)4-3-5-19(20)28;1-12-6-13(8-15(7-12)20(21,22)23)9-24-10-14(11-25)18-16(19(26)27-2)4-3-5-17(18)24;1-7(2,3)10-6(9)5-8-4/h6-12,15H,14H2,1-5H3;3-9,12H,11H2,1-2H3,(H,29,30);3-8,10-11H,9H2,1-2H3;5H2,1-3H3/b18-12+;15-9+;;
InChIKeyVHOIKWQAJWLOKW-LQZUMOOJSA-N
XLogP16.71
TPSA252.60 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.41
LogP ≤ 516.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate with MolForge

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Related Compounds

3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]indole-4-carboxylic acid
CID 137374820
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid
CID 137374821
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374838
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid
CID 146565954
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid
CID 146565955
methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate
CID 150576200
(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one)
CID 157950691
(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one
CID 158768097
(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one)
CID 160646431
(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one
CID 160679523
(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 161300634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate?
The IUPAC name of tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate (CID 161300632) is tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate?
The canonical SMILES for tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1.COC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)OC(C)(C)C)cn2Cc1cc(C)cc(C(F)(F)F)c1.COC(=O)c1cccc2c1c(C=O)cn2Cc1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate?
The InChIKey is VHOIKWQAJWLOKW-LQZUMOOJSA-N. The full InChI is InChI=1S/C27H25F3N2O4.C23H17F3N2O4.C20H16F3NO3.C7H11NO2/c1-16-9-17(11-20(10-16)27(28,29)30)14-32-15-19(12-18(13-31)24(33)36-26(2,3)4)23-21(25(34)35-5)7-6-8-22(23)32;1-13-6-14(8-17(7-13)23(24,25)26)11-28-12-16(9-15(10-27)21(29)30)20-18(22(31)32-2)4-3-5-19(20)28;1-12-6-13(8-15(7-12)20(21,22)23)9-24-10-14(11-25)18-16(19(26)27-2)4-3-5-17(18)24;1-7(2,3)10-6(9)5-8-4/h6-12,15H,14H2,1-5H3;3-9,12H,11H2,1-2H3,(H,29,30);3-8,10-11H,9H2,1-2H3;5H2,1-3H3/b18-12+;15-9+;;.
What are the key properties of tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate?
tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate has a molecular weight of 1457.41 g/mol, XLogP of 16.71, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate is sourced from PubChem (CID 161300632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).