acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane

C110H125F16I2N13O12 — CID 157140912

About acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane

acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane (PubChem CID 157140912) has the molecular formula C110H125F16I2N13O12 and a molecular weight of 2379.06 g/mol. Its IUPAC name is acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane.

Molecular Properties

• Compound Name: acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane
• PubChem CID: 157140912
• Molecular Formula: C110H125F16I2N13O12
• Molecular Weight: 2379.06 g/mol
• Exact Mass: 2377.74
• IUPAC Name: acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane
• SMILES: C/C(=C/c1c[nH]c2ccc(F)cc12)[N+](=O)[O-].C/C(N)=C/c1c[nH]c2ccc(F)cc12.CC(=O)O.CC(Cc1c[nH]c2ccc(F)cc12)NCC(C)(C)F.CC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(I)cc2F)N1CC(C)(C)F.CC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(OCCO)cc2F)N1CC(C)(C)F.CCC(C)(C)F.CC[N+](=O)[O-].N.O=Cc1c(F)cc(I)cc1F.O=Cc1c[nH]c2ccc(F)cc12.OCCO
• InChI: InChI=1S/C24H26F4N2O2.C22H21F4IN2.C15H20F2N2.C11H9FN2O2.C11H11FN2.C9H6FNO.C7H3F2IO.C5H11F.C2H5NO2.C2H4O2.C2H6O2.H3N/c1-13-8-17-16-9-14(25)4-5-20(16)29-22(17)23(30(13)12-24(2,3)28)21-18(26)10-15(11-19(21)27)32-7-6-31;1-11-6-15-14-7-12(23)4-5-18(14)28-20(15)21(29(11)10-22(2,3)26)19-16(24)8-13(27)9-17(19)25;1-10(19-9-15(2,3)17)6-11-8-18-14-5-4-12(16)7-13(11)14;1-7(14(15)16)4-8-6-13-11-3-2-9(12)5-10(8)11;1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11;10-7-1-2-9-8(3-7)6(5-12)4-11-9;8-6-1-4(10)2-7(9)5(6)3-11;1-4-5(2,3)6;1-2-3(4)5;1-2(3)4;3-1-2-4;/h4-5,9-11,13,23,29,31H,6-8,12H2,1-3H3;4-5,7-9,11,21,28H,6,10H2,1-3H3;4-5,7-8,10,18-19H,6,9H2,1-3H3;2-6,13H,1H3;2-6,14H,13H2,1H3;1-5,11H;1-3H;4H2,1-3H3;2H2,1H3;1H3,(H,3,4);3-4H,1-2H2;1H3/b;;;2*7-4-
• InChIKey: CDIIGHHEKPMCKS-FRWLXSTCSA-N
• XLogP: 26.61
• TPSA: 401.91 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.06
LogP ≤ 5	26.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane?

The IUPAC name of acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane (CID 157140912) is acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane.

What is the SMILES notation for acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane?

The canonical SMILES for acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane is C/C(=C/c1c[nH]c2ccc(F)cc12)[N+](=O)[O-].C/C(N)=C/c1c[nH]c2ccc(F)cc12.CC(=O)O.CC(Cc1c[nH]c2ccc(F)cc12)NCC(C)(C)F.CC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(I)cc2F)N1CC(C)(C)F.CC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(OCCO)cc2F)N1CC(C)(C)F.CCC(C)(C)F.CC[N+](=O)[O-].N.O=Cc1c(F)cc(I)cc1F.O=Cc1c[nH]c2ccc(F)cc12.OCCO.

What is the InChIKey of acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane?

The InChIKey is CDIIGHHEKPMCKS-FRWLXSTCSA-N. The full InChI is InChI=1S/C24H26F4N2O2.C22H21F4IN2.C15H20F2N2.C11H9FN2O2.C11H11FN2.C9H6FNO.C7H3F2IO.C5H11F.C2H5NO2.C2H4O2.C2H6O2.H3N/c1-13-8-17-16-9-14(25)4-5-20(16)29-22(17)23(30(13)12-24(2,3)28)21-18(26)10-15(11-19(21)27)32-7-6-31;1-11-6-15-14-7-12(23)4-5-18(14)28-20(15)21(29(11)10-22(2,3)26)19-16(24)8-13(27)9-17(19)25;1-10(19-9-15(2,3)17)6-11-8-18-14-5-4-12(16)7-13(11)14;1-7(14(15)16)4-8-6-13-11-3-2-9(12)5-10(8)11;1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11;10-7-1-2-9-8(3-7)6(5-12)4-11-9;8-6-1-4(10)2-7(9)5(6)3-11;1-4-5(2,3)6;1-2-3(4)5;1-2(3)4;3-1-2-4;/h4-5,9-11,13,23,29,31H,6-8,12H2,1-3H3;4-5,7-9,11,21,28H,6,10H2,1-3H3;4-5,7-8,10,18-19H,6,9H2,1-3H3;2-6,13H,1H3;2-6,14H,13H2,1H3;1-5,11H;1-3H;4H2,1-3H3;2H2,1H3;1H3,(H,3,4);3-4H,1-2H2;1H3/b;;;2*7-4-;;;;;;;.

What are the key properties of acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane?

acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane has a molecular weight of 2379.06 g/mol, XLogP of 26.61, 22 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane is sourced from PubChem (CID 157140912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).