(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C201H200Br3F43N16O25 — CID 165012257

IUPAC(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)Cc3ccc(F)cc3N)ccc21.CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.NC1CCc2cc(Br)ccc21.O=C(/C=C/c1ccc2c(c1)CCC2NCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.O=C(CCNC1CCc2cc(Br)ccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H34F7N3O4.C30H32F6N2O5.C30H32F6N2O4.C28H28F6N2O5.C25H25BrF6N2O3.C24H22F6N2O3.C20H17BrF6N2O.C9H10BrN/c1-33(2,3)49-32(48)45(13-12-31(47)44-26-17-23(34(37,38)39)16-24(18-26)35(40,41)42)30-11-7-21-14-20(5-10-28(21)30)4-9-27(46)15-22-6-8-25(36)19-29(22)43;1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-5-23(39)9-6-18-7-10-24-19(14-18)8-11-25(24)38(27(41)42-28(2,3)4)13-12-26(40)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-26(2,3)41-25(40)36(22-8-6-17-12-16(4-7-21(17)22)5-9-24(38)39)11-10-23(37)35-20-14-18(27(29,30)31)13-19(15-20)28(32,33)34;1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32;25-23(26,27)16-10-17(24(28,29)30)12-18(11-16)32-22(35)7-8-31-21-6-3-15-9-14(2-5-20(15)21)1-4-19(34)13-33;21-14-2-3-16-11(7-14)1-4-17(16)28-6-5-18(30)29-15-9-12(19(22,23)24)8-13(10-15)20(25,26)27;10-7-2-3-8-6(5-7)1-4-9(8)11/h4-6,8-10,14,16-19,30H,7,11-13,15,43H2,1-3H3,(H,44,47);6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39);6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3,(H,37,40);4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,37)(H,38,39);5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35);1-2,4-5,9-12,21,31,33H,3,6-8,13H2,(H,32,35);2-3,7-10,17,28H,1,4-6H2,(H,29,30);2-3,5,9H,1,4,11H2/b9-4+;11-7+;9-6+;9-5+;;4-1+;;
InChIKeyJWONXSQLRQHLCV-IXJYBIFVSA-N
MW4296.52 g/mol
LogP52.25
Rot. Bonds50

About (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165012257) has the molecular formula C201H200Br3F43N16O25 and a molecular weight of 4296.52 g/mol. Its IUPAC name is (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID165012257
Molecular FormulaC201H200Br3F43N16O25
Molecular Weight4296.52 g/mol
Exact Mass4291.17
IUPAC Name(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)Cc3ccc(F)cc3N)ccc21.CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.NC1CCc2cc(Br)ccc21.O=C(/C=C/c1ccc2c(c1)CCC2NCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.O=C(CCNC1CCc2cc(Br)ccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H34F7N3O4.C30H32F6N2O5.C30H32F6N2O4.C28H28F6N2O5.C25H25BrF6N2O3.C24H22F6N2O3.C20H17BrF6N2O.C9H10BrN/c1-33(2,3)49-32(48)45(13-12-31(47)44-26-17-23(34(37,38)39)16-24(18-26)35(40,41)42)30-11-7-21-14-20(5-10-28(21)30)4-9-27(46)15-22-6-8-25(36)19-29(22)43;1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-5-23(39)9-6-18-7-10-24-19(14-18)8-11-25(24)38(27(41)42-28(2,3)4)13-12-26(40)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-26(2,3)41-25(40)36(22-8-6-17-12-16(4-7-21(17)22)5-9-24(38)39)11-10-23(37)35-20-14-18(27(29,30)31)13-19(15-20)28(32,33)34;1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32;25-23(26,27)16-10-17(24(28,29)30)12-18(11-16)32-22(35)7-8-31-21-6-3-15-9-14(2-5-20(15)21)1-4-19(34)13-33;21-14-2-3-16-11(7-14)1-4-17(16)28-6-5-18(30)29-15-9-12(19(22,23)24)8-13(10-15)20(25,26)27;10-7-2-3-8-6(5-7)1-4-9(8)11/h4-6,8-10,14,16-19,30H,7,11-13,15,43H2,1-3H3,(H,44,47);6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39);6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3,(H,37,40);4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,37)(H,38,39);5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35);1-2,4-5,9-12,21,31,33H,3,6-8,13H2,(H,32,35);2-3,7-10,17,28H,1,4-6H2,(H,29,30);2-3,5,9H,1,4,11H2/b9-4+;11-7+;9-6+;9-5+;;4-1+;;
InChIKeyJWONXSQLRQHLCV-IXJYBIFVSA-N
XLogP52.25
TPSA562.54 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds50
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004296.52
LogP ≤ 552.25
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165012257) is (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)Cc3ccc(F)cc3N)ccc21.CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.NC1CCc2cc(Br)ccc21.O=C(/C=C/c1ccc2c(c1)CCC2NCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.O=C(CCNC1CCc2cc(Br)ccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is JWONXSQLRQHLCV-IXJYBIFVSA-N. The full InChI is InChI=1S/C35H34F7N3O4.C30H32F6N2O5.C30H32F6N2O4.C28H28F6N2O5.C25H25BrF6N2O3.C24H22F6N2O3.C20H17BrF6N2O.C9H10BrN/c1-33(2,3)49-32(48)45(13-12-31(47)44-26-17-23(34(37,38)39)16-24(18-26)35(40,41)42)30-11-7-21-14-20(5-10-28(21)30)4-9-27(46)15-22-6-8-25(36)19-29(22)43;1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-5-23(39)9-6-18-7-10-24-19(14-18)8-11-25(24)38(27(41)42-28(2,3)4)13-12-26(40)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-26(2,3)41-25(40)36(22-8-6-17-12-16(4-7-21(17)22)5-9-24(38)39)11-10-23(37)35-20-14-18(27(29,30)31)13-19(15-20)28(32,33)34;1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32;25-23(26,27)16-10-17(24(28,29)30)12-18(11-16)32-22(35)7-8-31-21-6-3-15-9-14(2-5-20(15)21)1-4-19(34)13-33;21-14-2-3-16-11(7-14)1-4-17(16)28-6-5-18(30)29-15-9-12(19(22,23)24)8-13(10-15)20(25,26)27;10-7-2-3-8-6(5-7)1-4-9(8)11/h4-6,8-10,14,16-19,30H,7,11-13,15,43H2,1-3H3,(H,44,47);6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39);6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3,(H,37,40);4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,37)(H,38,39);5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35);1-2,4-5,9-12,21,31,33H,3,6-8,13H2,(H,32,35);2-3,7-10,17,28H,1,4-6H2,(H,29,30);2-3,5,9H,1,4,11H2/b9-4+;11-7+;9-6+;9-5+;;4-1+;;.
What are the key properties of (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 4296.52 g/mol, XLogP of 52.25, 50 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165012257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).