(E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C134H119Br3F30N8O18 — CID 165034813

About (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

(E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165034813) has the molecular formula C134H119Br3F30N8O18 and a molecular weight of 2939.12 g/mol. Its IUPAC name is (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 165034813
• Molecular Formula: C134H119Br3F30N8O18
• Molecular Weight: 2939.12 g/mol
• Exact Mass: 2934.57
• IUPAC Name: (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)NO)cc21.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)O)cc21.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21.CNC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CNC1CCc2ccc(Br)cc21.O=C1CCc2ccc(Br)cc21
• InChI: InChI=1S/C25H23F6NO4.C24H22F6N2O3.C23H20F6N2O4.C23H19F6NO4.C20H16BrF6NO2.C10H12BrN.C9H7BrO/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31;1-31-21(33)8-4-14-3-5-16-6-7-20(19(16)11-14)32(2)22(34)35-13-15-9-17(23(25,26)27)12-18(10-15)24(28,29)30;1-31(19-6-5-15-4-2-13(10-18(15)19)3-7-20(32)30-34)21(33)35-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29;1-30(19-6-5-15-4-2-13(10-18(15)19)3-7-20(31)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29;1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27;1-12-10-5-3-7-2-4-8(11)6-9(7)10;10-7-3-1-6-2-4-9(11)8(6)5-7/h4-6,9-13,21H,3,7-8,14H2,1-2H3;3-5,8-12,20H,6-7,13H2,1-2H3,(H,31,33);2-4,7-11,19,34H,5-6,12H2,1H3,(H,30,32);2-4,7-11,19H,5-6,12H2,1H3,(H,31,32);2,4,6-9,17H,3,5,10H2,1H3;2,4,6,10,12H,3,5H2,1H3;1,3,5H,2,4H2/b9-5+;8-4+;2*7-3+
• InChIKey: NFHZWDFVEDTTFO-QYEXITQASA-N
• XLogP: 35.85
• TPSA: 318.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2939.12
LogP ≤ 5	35.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165034813) is (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[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-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)NO)cc21.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)O)cc21.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21.CNC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CNC1CCc2ccc(Br)cc21.O=C1CCc2ccc(Br)cc21.

What is the InChIKey of (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is NFHZWDFVEDTTFO-QYEXITQASA-N. The full InChI is InChI=1S/C25H23F6NO4.C24H22F6N2O3.C23H20F6N2O4.C23H19F6NO4.C20H16BrF6NO2.C10H12BrN.C9H7BrO/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31;1-31-21(33)8-4-14-3-5-16-6-7-20(19(16)11-14)32(2)22(34)35-13-15-9-17(23(25,26)27)12-18(10-15)24(28,29)30;1-31(19-6-5-15-4-2-13(10-18(15)19)3-7-20(32)30-34)21(33)35-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29;1-30(19-6-5-15-4-2-13(10-18(15)19)3-7-20(31)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29;1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27;1-12-10-5-3-7-2-4-8(11)6-9(7)10;10-7-3-1-6-2-4-9(11)8(6)5-7/h4-6,9-13,21H,3,7-8,14H2,1-2H3;3-5,8-12,20H,6-7,13H2,1-2H3,(H,31,33);2-4,7-11,19,34H,5-6,12H2,1H3,(H,30,32);2-4,7-11,19H,5-6,12H2,1H3,(H,31,32);2,4,6-9,17H,3,5,10H2,1H3;2,4,6,10,12H,3,5H2,1H3;1,3,5H,2,4H2/b9-5+;8-4+;2*7-3+;;;.

What are the key properties of (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

(E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 2939.12 g/mol, XLogP of 35.85, 25 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;6-bromo-2,3-dihydroinden-1-one;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165034813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).