(E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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

C143H141F30N5O18 — CID 165039935

About (E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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 165039935) has the molecular formula C143H141F30N5O18 and a molecular weight of 2787.66 g/mol. Its IUPAC name is (E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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: 165039935
• Molecular Formula: C143H141F30N5O18
• Molecular Weight: 2787.66 g/mol
• Exact Mass: 2785.98
• IUPAC Name: (E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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
• SMILES: CC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2=O.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO
• InChI: InChI=1S/C29H31F6NO3.C28H29F6NO4.C27H27F6NO4.2C23H21F6NO2.C13H12O3/c1-5-23(37)9-6-18-7-10-24-20(14-18)8-11-25(24)36(26(38)39-27(2,3)4)13-12-19-15-21(28(30,31)32)17-22(16-19)29(33,34)35;1-26(2,3)39-25(37)35(12-11-18-14-20(27(29,30)31)16-21(15-18)28(32,33)34)23-9-7-19-13-17(5-8-22(19)23)6-10-24(36)38-4;1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33;1-32-21(31)7-3-14-2-5-19-16(10-14)4-6-20(19)30-9-8-15-11-17(22(24,25)26)13-18(12-15)23(27,28)29;24-22(25,26)17-10-15(11-18(12-17)23(27,28)29)7-8-30-21-6-3-16-9-14(2-5-20(16)21)1-4-19(32)13-31;1-16-13(15)7-3-9-2-5-11-10(8-9)4-6-12(11)14/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3;5-6,8,10,13-16,23H,7,9,11-12H2,1-4H3;4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36);2-3,5,7,10-13,20,30H,4,6,8-9H2,1H3;1-2,4-5,9-12,21,30-31H,3,6-8,13H2;2-3,5,7-8H,4,6H2,1H3/b9-6+;10-6+;9-5+;7-3+;4-1+;7-3+
• InChIKey: NYOVXWJSMAOGBH-ZLRMTGLKSA-N
• XLogP: 35.70
• TPSA: 300.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2787.66
LogP ≤ 5	35.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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 165039935) is (E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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 CC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2=O.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.

What is the InChIKey of (E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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 NYOVXWJSMAOGBH-ZLRMTGLKSA-N. The full InChI is InChI=1S/C29H31F6NO3.C28H29F6NO4.C27H27F6NO4.2C23H21F6NO2.C13H12O3/c1-5-23(37)9-6-18-7-10-24-20(14-18)8-11-25(24)36(26(38)39-27(2,3)4)13-12-19-15-21(28(30,31)32)17-22(16-19)29(33,34)35;1-26(2,3)39-25(37)35(12-11-18-14-20(27(29,30)31)16-21(15-18)28(32,33)34)23-9-7-19-13-17(5-8-22(19)23)6-10-24(36)38-4;1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33;1-32-21(31)7-3-14-2-5-19-16(10-14)4-6-20(19)30-9-8-15-11-17(22(24,25)26)13-18(12-15)23(27,28)29;24-22(25,26)17-10-15(11-18(12-17)23(27,28)29)7-8-30-21-6-3-16-9-14(2-5-20(16)21)1-4-19(32)13-31;1-16-13(15)7-3-9-2-5-11-10(8-9)4-6-12(11)14/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3;5-6,8,10,13-16,23H,7,9,11-12H2,1-4H3;4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36);2-3,5,7,10-13,20,30H,4,6,8-9H2,1H3;1-2,4-5,9-12,21,30-31H,3,6-8,13H2;2-3,5,7-8H,4,6H2,1H3/b9-6+;10-6+;9-5+;7-3+;4-1+;7-3+.

What are the key properties of (E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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 2787.66 g/mol, XLogP of 35.70, 34 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]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 165039935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).