2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate

C30H38Cl3N5O6S — CID 68532295

About 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate

2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate (PubChem CID 68532295) has the molecular formula C30H38Cl3N5O6S and a molecular weight of 703.09 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 68532295
• Molecular Formula: C30H38Cl3N5O6S
• Molecular Weight: 703.09 g/mol
• Exact Mass: 701.16
• IUPAC Name: 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate
• SMILES: COc1c(NC(=O)c2cc3cccc(C(C)N4CCN(C(=O)OCC(Cl)(Cl)Cl)CC4)c3[nH]2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C30H38Cl3N5O6S/c1-18(37-10-12-38(13-11-37)28(40)44-17-30(31,32)33)21-9-7-8-19-14-24(34-25(19)21)27(39)35-22-15-20(29(2,3)4)16-23(26(22)43-5)36-45(6,41)42/h7-9,14-16,18,34,36H,10-13,17H2,1-6H3,(H,35,39)
• InChIKey: ROADQKDDEMHYTQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.09
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate (CID 68532295) is 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate is COc1c(NC(=O)c2cc3cccc(C(C)N4CCN(C(=O)OCC(Cl)(Cl)Cl)CC4)c3[nH]2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is ROADQKDDEMHYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl3N5O6S/c1-18(37-10-12-38(13-11-37)28(40)44-17-30(31,32)33)21-9-7-8-19-14-24(34-25(19)21)27(39)35-22-15-20(29(2,3)4)16-23(26(22)43-5)36-45(6,41)42/h7-9,14-16,18,34,36H,10-13,17H2,1-6H3,(H,35,39).

What are the key properties of 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate?

2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 703.09 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68532295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).