bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane

C177H206F16N16O14 — CID 160786316

About bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane

bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane (PubChem CID 160786316) has the molecular formula C177H206F16N16O14 and a molecular weight of 3085.66 g/mol. Its IUPAC name is bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane.

Molecular Properties

• Compound Name: bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane
• PubChem CID: 160786316
• Molecular Formula: C177H206F16N16O14
• Molecular Weight: 3085.66 g/mol
• Exact Mass: 3083.56
• IUPAC Name: bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane
• SMILES: C.C.C/C(=C/c1c[nH]c2cc(C)ccc12)[N+](=O)[O-].C/C(N)=C/c1c[nH]c2cc(C)ccc12.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(C)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(C)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CCC(C)(C)F.CCOC(=O)/C=C/c1cc(F)c(OC)c(F)c1.CC[N+](=O)[O-].Cc1ccc2c(C=O)c[nH]c2c1.Cc1ccc2c(CC(C)NCC(C)(C)F)c[nH]c2c1.Cc1ccc2c3c([nH]c2c1)C(c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC(C)(C)F)C(C)C3.Cc1ccc2c3c([nH]c2c1)C(c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC(C)(C)F)C(C)C3
• InChI: InChI=1S/2C27H29F3N2O.2C26H27F3N2O2.C16H23FN2.C12H12F2O3.C12H12N2O2.C12H14N2.C10H9NO.C5H11F.C2H5NO2.2CH4/c2*1-15-6-9-19-20-11-16(2)32(14-27(4,5)30)26(25(20)31-23(19)10-15)24-21(28)12-18(13-22(24)29)8-7-17(3)33;2*1-14-5-7-17-18-10-15(2)31(13-26(3,4)29)25(24(18)30-21(17)9-14)23-19(27)11-16(12-20(23)28)6-8-22(32)33;1-11-5-6-14-13(9-18-15(14)7-11)8-12(2)19-10-16(3,4)17;1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8;1-8-3-4-11-10(6-9(2)14(15)16)7-13-12(11)5-8;1-8-3-4-11-10(6-9(2)13)7-14-12(11)5-8;1-7-2-3-9-8(6-12)5-11-10(9)4-7;1-4-5(2,3)6;1-2-3(4)5;;/h2*6-10,12-13,16,26,31H,11,14H2,1-5H3;2*5-9,11-12,15,25,30H,10,13H2,1-4H3,(H,32,33);5-7,9,12,18-19H,8,10H2,1-4H3;4-7H,3H2,1-2H3;3-7,13H,1-2H3;3-7,14H,13H2,1-2H3;2-6,11H,1H3;4H2,1-3H3;2H2,1H3;2*1H4/b2*8-7+;2*8-6+;;5-4+;2*9-6-
• InChIKey: SBGGNVVUHCMQQL-LJEKUZOCSA-N
• XLogP: 42.95
• TPSA: 424.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3085.66
LogP ≤ 5	42.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane?

The IUPAC name of bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane (CID 160786316) is bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane.

What is the SMILES notation for bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane?

The canonical SMILES for bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane is C.C.C/C(=C/c1c[nH]c2cc(C)ccc12)[N+](=O)[O-].C/C(N)=C/c1c[nH]c2cc(C)ccc12.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(C)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(C)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CCC(C)(C)F.CCOC(=O)/C=C/c1cc(F)c(OC)c(F)c1.CC[N+](=O)[O-].Cc1ccc2c(C=O)c[nH]c2c1.Cc1ccc2c(CC(C)NCC(C)(C)F)c[nH]c2c1.Cc1ccc2c3c([nH]c2c1)C(c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC(C)(C)F)C(C)C3.Cc1ccc2c3c([nH]c2c1)C(c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC(C)(C)F)C(C)C3.

What is the InChIKey of bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane?

The InChIKey is SBGGNVVUHCMQQL-LJEKUZOCSA-N. The full InChI is InChI=1S/2C27H29F3N2O.2C26H27F3N2O2.C16H23FN2.C12H12F2O3.C12H12N2O2.C12H14N2.C10H9NO.C5H11F.C2H5NO2.2CH4/c2*1-15-6-9-19-20-11-16(2)32(14-27(4,5)30)26(25(20)31-23(19)10-15)24-21(28)12-18(13-22(24)29)8-7-17(3)33;2*1-14-5-7-17-18-10-15(2)31(13-26(3,4)29)25(24(18)30-21(17)9-14)23-19(27)11-16(12-20(23)28)6-8-22(32)33;1-11-5-6-14-13(9-18-15(14)7-11)8-12(2)19-10-16(3,4)17;1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8;1-8-3-4-11-10(6-9(2)14(15)16)7-13-12(11)5-8;1-8-3-4-11-10(6-9(2)13)7-14-12(11)5-8;1-7-2-3-9-8(6-12)5-11-10(9)4-7;1-4-5(2,3)6;1-2-3(4)5;;/h2*6-10,12-13,16,26,31H,11,14H2,1-5H3;2*5-9,11-12,15,25,30H,10,13H2,1-4H3,(H,32,33);5-7,9,12,18-19H,8,10H2,1-4H3;4-7H,3H2,1-2H3;3-7,13H,1-2H3;3-7,14H,13H2,1-2H3;2-6,11H,1H3;4H2,1-3H3;2H2,1H3;2*1H4/b2*8-7+;2*8-6+;;5-4+;2*9-6-;;;;;.

What are the key properties of bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane?

bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane has a molecular weight of 3085.66 g/mol, XLogP of 42.95, 35 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one);bis((E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid);ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(6-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;methane;6-methyl-1H-indole-3-carbaldehyde;(Z)-1-(6-methyl-1H-indol-3-yl)prop-1-en-2-amine;6-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane is sourced from PubChem (CID 160786316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).