1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

C51H56F6N6O14S2 — CID 173119408

About 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173119408) has the molecular formula C51H56F6N6O14S2 and a molecular weight of 1155.16 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 173119408
• Molecular Formula: C51H56F6N6O14S2
• Molecular Weight: 1155.16 g/mol
• Exact Mass: 1154.32
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)C1CN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CCN1.COC(=O)C1CN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N3O6S.C21H23N3O4S.2C2HF3O2/c1-26(2,3)35-25(31)28-16-15-27(18-23(28)24(30)34-4)17-19-9-8-12-22-21(19)13-14-29(22)36(32,33)20-10-6-5-7-11-20;1-28-21(25)19-15-23(13-11-22-19)14-16-6-5-9-20-18(16)10-12-24(20)29(26,27)17-7-3-2-4-8-17;2*3-2(4,5)1(6)7/h5-14,23H,15-18H2,1-4H3;2-10,12,19,22H,11,13-15H2,1H3;2*(H,6,7)
• InChIKey: GMLDMZWTKHGHJA-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 253.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.16
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 173119408) is 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)C1CN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CCN1.COC(=O)C1CN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GMLDMZWTKHGHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S.C21H23N3O4S.2C2HF3O2/c1-26(2,3)35-25(31)28-16-15-27(18-23(28)24(30)34-4)17-19-9-8-12-22-21(19)13-14-29(22)36(32,33)20-10-6-5-7-11-20;1-28-21(25)19-15-23(13-11-22-19)14-16-6-5-9-20-18(16)10-12-24(20)29(26,27)17-7-3-2-4-8-17;2*3-2(4,5)1(6)7/h5-14,23H,15-18H2,1-4H3;2-10,12,19,22H,11,13-15H2,1H3;2*(H,6,7).

What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1155.16 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173119408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).