tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine

C77H82BrF9N8O13S3 — CID 167610724

About tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine

tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 167610724) has the molecular formula C77H82BrF9N8O13S3 and a molecular weight of 1674.63 g/mol. Its IUPAC name is tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 167610724
• Molecular Formula: C77H82BrF9N8O13S3
• Molecular Weight: 1674.63 g/mol
• Exact Mass: 1672.42
• IUPAC Name: tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(Br)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N(C)C)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N(C)C)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H32F3N3O5S.C26H26BrF3N2O5S.C23H24F3N3O3S/c1-27(2,3)39-26(35)33(24-14-13-20(40(7,36)37)17-25(24)38-6)15-9-10-19-16-21-22(32(4)5)11-8-12-23(21)34(19)18-28(29,30)31;1-25(2,3)37-24(33)31(22-12-11-18(38(5,34)35)15-23(22)36-4)13-7-8-17-14-19-20(27)9-6-10-21(19)32(17)16-26(28,29)30;1-28(2)20-8-5-9-21-18(20)13-16(29(21)15-23(24,25)26)7-6-12-27-19-11-10-17(33(4,30)31)14-22(19)32-3/h8,11-14,16-17H,15,18H2,1-7H3;6,9-12,14-15H,13,16H2,1-5H3;5,8-11,13-14,27H,12,15H2,1-4H3
• InChIKey: KZTKIJJFDUMTNC-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 222.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.63
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 167610724) is tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(Br)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N(C)C)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N(C)C)cccc2n1CC(F)(F)F.

What is the InChIKey of tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is KZTKIJJFDUMTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5S.C26H26BrF3N2O5S.C23H24F3N3O3S/c1-27(2,3)39-26(35)33(24-14-13-20(40(7,36)37)17-25(24)38-6)15-9-10-19-16-21-22(32(4)5)11-8-12-23(21)34(19)18-28(29,30)31;1-25(2,3)37-24(33)31(22-12-11-18(38(5,34)35)15-23(22)36-4)13-7-8-17-14-19-20(27)9-6-10-21(19)32(17)16-26(28,29)30;1-28(2)20-8-5-9-21-18(20)13-16(29(21)15-23(24,25)26)7-6-12-27-19-11-10-17(33(4,30)31)14-22(19)32-3/h8,11-14,16-17H,15,18H2,1-7H3;6,9-12,14-15H,13,16H2,1-5H3;5,8-11,13-14,27H,12,15H2,1-4H3.

What are the key properties of tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 1674.63 g/mol, XLogP of 15.79, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;tert-butyl N-[3-[4-(dimethylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 167610724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).