(E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate

C208H234BrF2N9O30 — CID 165043546

IUPAC(E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(OC)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2=O.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(OC)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1ccc(OC)cc1.COc1ccc(CCN(C(=O)OC(C)(C)C)C2CCc3cc(/C=C/C(=O)Cc4ccc(F)cc4N)ccc32)cc1.COc1ccc(CCN(C(=O)OC(C)(C)C)C2CCc3cc(/C=C/C(=O)O)ccc32)cc1.COc1ccc(CCNC2CCc3cc(/C=C/C(=O)CO)ccc32)cc1.COc1ccc(CCNC2CCc3cc(/C=C/C(=O)Cc4ccc(F)cc4N)ccc32)cc1.O=C1CCc2cc(Br)ccc21
InChIInChI=1S/C33H37FN2O4.C28H29FN2O2.C28H35NO4.C27H33NO5.C26H31NO5.2C22H25NO3.C13H12O3.C9H7BrO/c1-33(2,3)40-32(38)36(18-17-22-6-13-28(39-4)14-7-22)31-16-10-24-19-23(8-15-29(24)31)5-12-27(37)20-25-9-11-26(34)21-30(25)35;1-33-25-10-3-19(4-11-25)14-15-31-28-13-7-21-16-20(5-12-26(21)28)2-9-24(32)17-22-6-8-23(29)18-27(22)30;1-6-23(30)12-7-21-10-15-25-22(19-21)11-16-26(25)29(27(31)33-28(2,3)4)18-17-20-8-13-24(32-5)14-9-20;1-27(2,3)33-26(30)28(17-16-19-6-11-22(31-4)12-7-19)24-14-10-21-18-20(8-13-23(21)24)9-15-25(29)32-5;1-26(2,3)32-25(30)27(16-15-18-5-10-21(31-4)11-6-18)23-13-9-20-17-19(7-12-22(20)23)8-14-24(28)29;1-25-19-8-3-16(4-9-19)13-14-23-21-11-7-18-15-17(5-10-20(18)21)6-12-22(24)26-2;1-26-20-8-3-16(4-9-20)12-13-23-22-11-6-18-14-17(5-10-21(18)22)2-7-19(25)15-24;1-16-13(15)7-3-9-2-5-11-10(8-9)4-6-12(11)14;10-7-2-3-8-6(5-7)1-4-9(8)11/h5-9,11-15,19,21,31H,10,16-18,20,35H2,1-4H3;2-6,8-12,16,18,28,31H,7,13-15,17,30H2,1H3;7-10,12-15,19,26H,6,11,16-18H2,1-5H3;6-9,11-13,15,18,24H,10,14,16-17H2,1-5H3;5-8,10-12,14,17,23H,9,13,15-16H2,1-4H3,(H,28,29);3-6,8-10,12,15,21,23H,7,11,13-14H2,1-2H3;2-5,7-10,14,22-24H,6,11-13,15H2,1H3;2-3,5,7-8H,4,6H2,1H3;2-3,5H,1,4H2/b12-5+;9-2+;12-7+;15-9+;14-8+;12-6+;7-2+;7-3+;
InChIKeyONGQQJKTXDYDLG-WZYBKUSRSA-N
MW3458.09 g/mol
LogP39.90
Rot. Bonds57

About (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate

(E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate (PubChem CID 165043546) has the molecular formula C208H234BrF2N9O30 and a molecular weight of 3458.09 g/mol. Its IUPAC name is (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate
PubChem CID165043546
Molecular FormulaC208H234BrF2N9O30
Molecular Weight3458.09 g/mol
Exact Mass3454.62
IUPAC Name(E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(OC)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2=O.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(OC)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1ccc(OC)cc1.COc1ccc(CCN(C(=O)OC(C)(C)C)C2CCc3cc(/C=C/C(=O)Cc4ccc(F)cc4N)ccc32)cc1.COc1ccc(CCN(C(=O)OC(C)(C)C)C2CCc3cc(/C=C/C(=O)O)ccc32)cc1.COc1ccc(CCNC2CCc3cc(/C=C/C(=O)CO)ccc32)cc1.COc1ccc(CCNC2CCc3cc(/C=C/C(=O)Cc4ccc(F)cc4N)ccc32)cc1.O=C1CCc2cc(Br)ccc21
InChIInChI=1S/C33H37FN2O4.C28H29FN2O2.C28H35NO4.C27H33NO5.C26H31NO5.2C22H25NO3.C13H12O3.C9H7BrO/c1-33(2,3)40-32(38)36(18-17-22-6-13-28(39-4)14-7-22)31-16-10-24-19-23(8-15-29(24)31)5-12-27(37)20-25-9-11-26(34)21-30(25)35;1-33-25-10-3-19(4-11-25)14-15-31-28-13-7-21-16-20(5-12-26(21)28)2-9-24(32)17-22-6-8-23(29)18-27(22)30;1-6-23(30)12-7-21-10-15-25-22(19-21)11-16-26(25)29(27(31)33-28(2,3)4)18-17-20-8-13-24(32-5)14-9-20;1-27(2,3)33-26(30)28(17-16-19-6-11-22(31-4)12-7-19)24-14-10-21-18-20(8-13-23(21)24)9-15-25(29)32-5;1-26(2,3)32-25(30)27(16-15-18-5-10-21(31-4)11-6-18)23-13-9-20-17-19(7-12-22(20)23)8-14-24(28)29;1-25-19-8-3-16(4-9-19)13-14-23-21-11-7-18-15-17(5-10-20(18)21)6-12-22(24)26-2;1-26-20-8-3-16(4-9-20)12-13-23-22-11-6-18-14-17(5-10-21(18)22)2-7-19(25)15-24;1-16-13(15)7-3-9-2-5-11-10(8-9)4-6-12(11)14;10-7-2-3-8-6(5-7)1-4-9(8)11/h5-9,11-15,19,21,31H,10,16-18,20,35H2,1-4H3;2-6,8-12,16,18,28,31H,7,13-15,17,30H2,1H3;7-10,12-15,19,26H,6,11,16-18H2,1-5H3;6-9,11-13,15,18,24H,10,14,16-17H2,1-5H3;5-8,10-12,14,17,23H,9,13,15-16H2,1-4H3,(H,28,29);3-6,8-10,12,15,21,23H,7,11,13-14H2,1-2H3;2-5,7-10,14,22-24H,6,11-13,15H2,1H3;2-3,5,7-8H,4,6H2,1H3;2-3,5H,1,4H2/b12-5+;9-2+;12-7+;15-9+;14-8+;12-6+;7-2+;7-3+;
InChIKeyONGQQJKTXDYDLG-WZYBKUSRSA-N
XLogP39.90
TPSA509.75 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds57
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003458.09
LogP ≤ 539.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 165100316
5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-methoxybenzamide;ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide;(E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 165021285

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate?
The IUPAC name of (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate (CID 165043546) is (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate.
What is the SMILES notation for (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate?
The canonical SMILES for (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate is CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(OC)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2=O.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(OC)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1ccc(OC)cc1.COc1ccc(CCN(C(=O)OC(C)(C)C)C2CCc3cc(/C=C/C(=O)Cc4ccc(F)cc4N)ccc32)cc1.COc1ccc(CCN(C(=O)OC(C)(C)C)C2CCc3cc(/C=C/C(=O)O)ccc32)cc1.COc1ccc(CCNC2CCc3cc(/C=C/C(=O)CO)ccc32)cc1.COc1ccc(CCNC2CCc3cc(/C=C/C(=O)Cc4ccc(F)cc4N)ccc32)cc1.O=C1CCc2cc(Br)ccc21.
What is the InChIKey of (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate?
The InChIKey is ONGQQJKTXDYDLG-WZYBKUSRSA-N. The full InChI is InChI=1S/C33H37FN2O4.C28H29FN2O2.C28H35NO4.C27H33NO5.C26H31NO5.2C22H25NO3.C13H12O3.C9H7BrO/c1-33(2,3)40-32(38)36(18-17-22-6-13-28(39-4)14-7-22)31-16-10-24-19-23(8-15-29(24)31)5-12-27(37)20-25-9-11-26(34)21-30(25)35;1-33-25-10-3-19(4-11-25)14-15-31-28-13-7-21-16-20(5-12-26(21)28)2-9-24(32)17-22-6-8-23(29)18-27(22)30;1-6-23(30)12-7-21-10-15-25-22(19-21)11-16-26(25)29(27(31)33-28(2,3)4)18-17-20-8-13-24(32-5)14-9-20;1-27(2,3)33-26(30)28(17-16-19-6-11-22(31-4)12-7-19)24-14-10-21-18-20(8-13-23(21)24)9-15-25(29)32-5;1-26(2,3)32-25(30)27(16-15-18-5-10-21(31-4)11-6-18)23-13-9-20-17-19(7-12-22(20)23)8-14-24(28)29;1-25-19-8-3-16(4-9-19)13-14-23-21-11-7-18-15-17(5-10-20(18)21)6-12-22(24)26-2;1-26-20-8-3-16(4-9-20)12-13-23-22-11-6-18-14-17(5-10-21(18)22)2-7-19(25)15-24;1-16-13(15)7-3-9-2-5-11-10(8-9)4-6-12(11)14;10-7-2-3-8-6(5-7)1-4-9(8)11/h5-9,11-15,19,21,31H,10,16-18,20,35H2,1-4H3;2-6,8-12,16,18,28,31H,7,13-15,17,30H2,1H3;7-10,12-15,19,26H,6,11,16-18H2,1-5H3;6-9,11-13,15,18,24H,10,14,16-17H2,1-5H3;5-8,10-12,14,17,23H,9,13,15-16H2,1-4H3,(H,28,29);3-6,8-10,12,15,21,23H,7,11,13-14H2,1-2H3;2-5,7-10,14,22-24H,6,11-13,15H2,1H3;2-3,5,7-8H,4,6H2,1H3;2-3,5H,1,4H2/b12-5+;9-2+;12-7+;15-9+;14-8+;12-6+;7-2+;7-3+;.
What are the key properties of (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate?
(E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate has a molecular weight of 3458.09 g/mol, XLogP of 39.90, 57 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-4-fluorophenyl)-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;5-bromo-2,3-dihydroinden-1-one;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(4-methoxyphenyl)ethyl]carbamate;tert-butyl N-[2-(4-methoxyphenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-1-hydroxy-4-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]but-3-en-2-one;(E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate is sourced from PubChem (CID 165043546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).