(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C136H121Br3F30N6O18 — CID 165089645

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165089645) has the molecular formula C136H121Br3F30N6O18 and a molecular weight of 2937.14 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 165089645
• Molecular Formula: C136H121Br3F30N6O18
• Molecular Weight: 2937.14 g/mol
• Exact Mass: 2932.58
• IUPAC Name: (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: CCC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)CO)ccc21.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CNC1CCc2cc(Br)ccc21.O=C1CCc2cc(Br)ccc21
• InChI: InChI=1S/C25H23F6NO4.C25H23F6NO3.C24H21F6NO4.C23H19F6NO4.C20H16BrF6NO2.C10H12BrN.C9H7BrO/c1-3-35-22(33)9-5-15-4-7-20-17(10-15)6-8-21(20)32(2)23(34)36-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-3-20(33)7-4-15-5-8-21-17(10-15)6-9-22(21)32(2)23(34)35-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-31(21-7-4-16-8-14(3-6-20(16)21)2-5-19(33)12-32)22(34)35-13-15-9-17(23(25,26)27)11-18(10-15)24(28,29)30;1-30(19-6-4-15-8-13(2-5-18(15)19)3-7-20(31)32)21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29;1-28(17-5-2-12-8-15(21)3-4-16(12)17)18(29)30-10-11-6-13(19(22,23)24)9-14(7-11)20(25,26)27;1-12-10-5-2-7-6-8(11)3-4-9(7)10;10-7-2-3-8-6(5-7)1-4-9(8)11/h4-5,7,9-13,21H,3,6,8,14H2,1-2H3;4-5,7-8,10-13,22H,3,6,9,14H2,1-2H3;2-3,5-6,8-11,21,32H,4,7,12-13H2,1H3;2-3,5,7-11,19H,4,6,12H2,1H3,(H,31,32);3-4,6-9,17H,2,5,10H2,1H3;3-4,6,10,12H,2,5H2,1H3;2-3,5H,1,4H2/b9-5+;7-4+;5-2+;7-3+
• InChIKey: WMEVKEAQPHDKAJ-JFGSYRCBSA-N
• XLogP: 37.14
• TPSA: 294.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2937.14
LogP ≤ 5	37.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165089645) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)CO)ccc21.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CNC1CCc2cc(Br)ccc21.O=C1CCc2cc(Br)ccc21.

What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is WMEVKEAQPHDKAJ-JFGSYRCBSA-N. The full InChI is InChI=1S/C25H23F6NO4.C25H23F6NO3.C24H21F6NO4.C23H19F6NO4.C20H16BrF6NO2.C10H12BrN.C9H7BrO/c1-3-35-22(33)9-5-15-4-7-20-17(10-15)6-8-21(20)32(2)23(34)36-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-3-20(33)7-4-15-5-8-21-17(10-15)6-9-22(21)32(2)23(34)35-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-31(21-7-4-16-8-14(3-6-20(16)21)2-5-19(33)12-32)22(34)35-13-15-9-17(23(25,26)27)11-18(10-15)24(28,29)30;1-30(19-6-4-15-8-13(2-5-18(15)19)3-7-20(31)32)21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29;1-28(17-5-2-12-8-15(21)3-4-16(12)17)18(29)30-10-11-6-13(19(22,23)24)9-14(7-11)20(25,26)27;1-12-10-5-2-7-6-8(11)3-4-9(7)10;10-7-2-3-8-6(5-7)1-4-9(8)11/h4-5,7,9-13,21H,3,6,8,14H2,1-2H3;4-5,7-8,10-13,22H,3,6,9,14H2,1-2H3;2-3,5-6,8-11,21,32H,4,7,12-13H2,1H3;2-3,5,7-11,19H,4,6,12H2,1H3,(H,31,32);3-4,6-9,17H,2,5,10H2,1H3;3-4,6,10,12H,2,5H2,1H3;2-3,5H,1,4H2/b9-5+;7-4+;5-2+;7-3+;;;.

What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 2937.14 g/mol, XLogP of 37.14, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-bromo-2,3-dihydroinden-1-one;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165089645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).