2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride

C113H132Cl4F7N15O22S4 — CID 162144149

About 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride

2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 162144149) has the molecular formula C113H132Cl4F7N15O22S4 and a molecular weight of 2455.45 g/mol. Its IUPAC name is 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride
• PubChem CID: 162144149
• Molecular Formula: C113H132Cl4F7N15O22S4
• Molecular Weight: 2455.45 g/mol
• Exact Mass: 2451.72
• IUPAC Name: 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.O=CC(F)(F)F
• InChI: InChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.C2HF3O.CH3ClO2S.ClH/c1-21(43)27-19-40(30-11-10-23(17-26(27)30)39-12-14-41(15-13-39)48(2,46)47)20-32(44)42-18-22(36)16-31(42)34(45)38-29-9-5-7-25(33(29)37)24-6-3-4-8-28(24)35;1-15(25)18-13-23(14-20(26)29-21(2,3)4)19-7-6-16(12-17(18)19)22-8-10-24(11-9-22)30(5,27)28;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-12(21)15-10-19(11-17(22)23)16-4-3-13(9-14(15)16)18-5-7-20(8-6-18)26(2,24)25;3-2(4,5)1-6;1-5(2,3)4;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);1H;1H3;1H/t22-,31+;;;12-,16+;;;;/m1..1..../s1
• InChIKey: VWZROQIXMBKERZ-FCRMVLFNSA-N
• XLogP: 16.15
• TPSA: 444.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2455.45
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 162144149) is 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.O=CC(F)(F)F.

What is the InChIKey of 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride?

The InChIKey is VWZROQIXMBKERZ-FCRMVLFNSA-N. The full InChI is InChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.C2HF3O.CH3ClO2S.ClH/c1-21(43)27-19-40(30-11-10-23(17-26(27)30)39-12-14-41(15-13-39)48(2,46)47)20-32(44)42-18-22(36)16-31(42)34(45)38-29-9-5-7-25(33(29)37)24-6-3-4-8-28(24)35;1-15(25)18-13-23(14-20(26)29-21(2,3)4)19-7-6-16(12-17(18)19)22-8-10-24(11-9-22)30(5,27)28;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-12(21)15-10-19(11-17(22)23)16-4-3-13(9-14(15)16)18-5-7-20(8-6-18)26(2,24)25;3-2(4,5)1-6;1-5(2,3)4;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);1H;1H3;1H/t22-,31+;;;12-,16+;;;;/m1..1..../s1.

What are the key properties of 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride?

2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 2455.45 g/mol, XLogP of 16.15, 26 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 162144149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).