5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide

C98H88Br4F5IN12O12SZn — CID 162042236

About 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide

5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide (PubChem CID 162042236) has the molecular formula C98H88Br4F5IN12O12SZn and a molecular weight of 2264.82 g/mol. Its IUPAC name is 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide.

Molecular Properties

• Compound Name: 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide
• PubChem CID: 162042236
• Molecular Formula: C98H88Br4F5IN12O12SZn
• Molecular Weight: 2264.82 g/mol
• Exact Mass: 2258.14
• IUPAC Name: 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide
• SMILES: CN(C(=O)c1cc2cc(Br)cc(F)c2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc(Br)cc(F)c2n1CC#N)c1ccccc1.C[C@@H]1COS(=O)(=O)O1.C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)cc(F)c21.C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(C3CCOCC3)cc(F)c21.O=C(O)c1cc2cc(Br)cc(F)c2[nH]1.[CH-]1CCOCC1.[Zn+]I
• InChI: InChI=1S/C26H26FN3O2.C21H17BrFN3O.C18H13BrFN3O.C16H12BrFN2O.C9H5BrFNO2.C5H9O.C3H6O4S.HI.Zn/c1-17-15-26(17,16-28)30-23(25(31)29(2)21-6-4-3-5-7-21)14-20-12-19(13-22(27)24(20)30)18-8-10-32-11-9-18;1-13-11-21(13,12-24)26-18(9-14-8-15(22)10-17(23)19(14)26)20(27)25(2)16-6-4-3-5-7-16;1-22(14-5-3-2-4-6-14)18(24)16-10-12-9-13(19)11-15(20)17(12)23(16)8-7-21;1-20(12-5-3-2-4-6-12)16(21)14-8-10-7-11(17)9-13(18)15(10)19-14;10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5;1-2-4-6-5-3-1;1-3-2-6-8(4,5)7-3;;/h3-7,12-14,17-18H,8-11,15H2,1-2H3;3-10,13H,11H2,1-2H3;2-6,9-11H,8H2,1H3;2-9,19H,1H3;1-3,12H,(H,13,14);1H,2-5H2;3H,2H2,1H3;1H;/q;;;;;-1;;;+2/p-1/t17-,26+;13-,21+;;;;;3-;;/m00....1../s1
• InChIKey: YXKVSOADWVQDJY-CGZOHSIGSA-M
• XLogP: 23.30
• TPSA: 307.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.82
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide?

The IUPAC name of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide (CID 162042236) is 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide.

What is the SMILES notation for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide?

The canonical SMILES for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide is CN(C(=O)c1cc2cc(Br)cc(F)c2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc(Br)cc(F)c2n1CC#N)c1ccccc1.C[C@@H]1COS(=O)(=O)O1.C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)cc(F)c21.C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(C3CCOCC3)cc(F)c21.O=C(O)c1cc2cc(Br)cc(F)c2[nH]1.[CH-]1CCOCC1.[Zn+]I.

What is the InChIKey of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide?

The InChIKey is YXKVSOADWVQDJY-CGZOHSIGSA-M. The full InChI is InChI=1S/C26H26FN3O2.C21H17BrFN3O.C18H13BrFN3O.C16H12BrFN2O.C9H5BrFNO2.C5H9O.C3H6O4S.HI.Zn/c1-17-15-26(17,16-28)30-23(25(31)29(2)21-6-4-3-5-7-21)14-20-12-19(13-22(27)24(20)30)18-8-10-32-11-9-18;1-13-11-21(13,12-24)26-18(9-14-8-15(22)10-17(23)19(14)26)20(27)25(2)16-6-4-3-5-7-16;1-22(14-5-3-2-4-6-14)18(24)16-10-12-9-13(19)11-15(20)17(12)23(16)8-7-21;1-20(12-5-3-2-4-6-12)16(21)14-8-10-7-11(17)9-13(18)15(10)19-14;10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5;1-2-4-6-5-3-1;1-3-2-6-8(4,5)7-3;;/h3-7,12-14,17-18H,8-11,15H2,1-2H3;3-10,13H,11H2,1-2H3;2-6,9-11H,8H2,1H3;2-9,19H,1H3;1-3,12H,(H,13,14);1H,2-5H2;3H,2H2,1H3;1H;/q;;;;;-1;;;+2/p-1/t17-,26+;13-,21+;;;;;3-;;/m00....1../s1.

What are the key properties of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide?

5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide has a molecular weight of 2264.82 g/mol, XLogP of 23.30, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide is sourced from PubChem (CID 162042236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).