ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

C55H53Br3F2N8O7 — CID 158209636

About ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (PubChem CID 158209636) has the molecular formula C55H53Br3F2N8O7 and a molecular weight of 1215.79 g/mol. Its IUPAC name is ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
• PubChem CID: 158209636
• Molecular Formula: C55H53Br3F2N8O7
• Molecular Weight: 1215.79 g/mol
• Exact Mass: 1212.16
• IUPAC Name: ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
• SMILES: CCOC(=O)c1c(F)c2cc(Br)ccc2n1C.CCOC(=O)c1cc2cc(Br)ccc2[nH]1.CCOC(=O)c1cc2cc(Br)ccc2n1C.Cn1cc(-c2ccc3c(c2)c(F)c(C(=O)C[C@@H]2CCN(C#N)C2)n3C)cn1
• InChI: InChI=1S/C20H20FN5O.C12H11BrFNO2.C12H12BrNO2.C11H10BrNO2/c1-24-11-15(9-23-24)14-3-4-17-16(8-14)19(21)20(25(17)2)18(27)7-13-5-6-26(10-13)12-22;1-3-17-12(16)11-10(14)8-6-7(13)4-5-9(8)15(11)2;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-4,8-9,11,13H,5-7,10H2,1-2H3;4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;3-6,13H,2H2,1H3/t13-;;;/m0.../s1
• InChIKey: GBXMLUKFVCDUJQ-JEZXJMRTSA-N
• XLogP: 12.57
• TPSA: 171.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.79
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?

The IUPAC name of ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (CID 158209636) is ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

What is the SMILES notation for ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?

The canonical SMILES for ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is CCOC(=O)c1c(F)c2cc(Br)ccc2n1C.CCOC(=O)c1cc2cc(Br)ccc2[nH]1.CCOC(=O)c1cc2cc(Br)ccc2n1C.Cn1cc(-c2ccc3c(c2)c(F)c(C(=O)C[C@@H]2CCN(C#N)C2)n3C)cn1.

What is the InChIKey of ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?

The InChIKey is GBXMLUKFVCDUJQ-JEZXJMRTSA-N. The full InChI is InChI=1S/C20H20FN5O.C12H11BrFNO2.C12H12BrNO2.C11H10BrNO2/c1-24-11-15(9-23-24)14-3-4-17-16(8-14)19(21)20(25(17)2)18(27)7-13-5-6-26(10-13)12-22;1-3-17-12(16)11-10(14)8-6-7(13)4-5-9(8)15(11)2;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-4,8-9,11,13H,5-7,10H2,1-2H3;4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;3-6,13H,2H2,1H3/t13-;;;/m0.../s1.

What are the key properties of ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?

ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile has a molecular weight of 1215.79 g/mol, XLogP of 12.57, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 158209636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).