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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;hydrochloride

C113H130Cl4F7N15O22S4 — CID 160917122

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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;hydrochloride (PubChem CID 160917122) has the molecular formula C113H130Cl4F7N15O22S4 and a molecular weight of 2453.43 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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;hydrochloride
• PubChem CID: 160917122
• Molecular Formula: C113H130Cl4F7N15O22S4
• Molecular Weight: 2453.43 g/mol
• Exact Mass: 2449.70
• 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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;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(C(=O)C(F)(F)F)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C34H34ClF2N5O5S.C22H26F3N3O4.C21H29N3O5S.C18H16ClF2NO.C17H21N3O5S.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;1-14(29)17-12-28(13-19(30)32-21(2,3)4)18-6-5-15(11-16(17)18)26-7-9-27(10-8-26)20(31)22(23,24)25;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;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;1-5(2,3)4;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);5-6,11-12H,7-10,13H2,1-4H3;6-7,12-13H,8-11,14H2,1-5H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);1H3;1H/t22-,31+;;;12-,16+;;;/m1..1.../s1
• InChIKey: XXLREVSDCOHPBW-LISOYECBSA-N
• XLogP: 16.20
• TPSA: 435.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2453.43
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;hydrochloride (CID 160917122) 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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;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(C(=O)C(F)(F)F)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.

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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;hydrochloride?

The InChIKey is XXLREVSDCOHPBW-LISOYECBSA-N. The full InChI is InChI=1S/C34H34ClF2N5O5S.C22H26F3N3O4.C21H29N3O5S.C18H16ClF2NO.C17H21N3O5S.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;1-14(29)17-12-28(13-19(30)32-21(2,3)4)18-6-5-15(11-16(17)18)26-7-9-27(10-8-26)20(31)22(23,24)25;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;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;1-5(2,3)4;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);5-6,11-12H,7-10,13H2,1-4H3;6-7,12-13H,8-11,14H2,1-5H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;hydrochloride has a molecular weight of 2453.43 g/mol, XLogP of 16.20, 26 rotatable bonds, 3 hydrogen bond donors, and 30 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-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]indol-1-yl]acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methanesulfonyl chloride;hydrochloride is sourced from PubChem (CID 160917122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).