2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane)

C185H187F15I3N13O20P4PdS3 — CID 167587501

About 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane)

2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane) (PubChem CID 167587501) has the molecular formula C185H187F15I3N13O20P4PdS3 and a molecular weight of 3904.80 g/mol. Its IUPAC name is 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 167587501
• Molecular Formula: C185H187F15I3N13O20P4PdS3
• Molecular Weight: 3904.80 g/mol
• Exact Mass: 3901.81
• IUPAC Name: 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane)
• SMILES: C#CCNc1ccc(S(C)(=O)=O)cc1OC.COC1COCCC1=O.CO[C@@H]1COCC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.CO[C@H]1COCC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCOC[C@@H]3OC)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCOC[C@H]3OC)cccc2n1CC(F)(F)F.Nc1cccc2c1cc(I)n2CC(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C27H30F3N3O5S.4C18H15P.2C16H18F3IN2O2.C11H13NO3S.C10H8F3IN2.C6H10O3.Pd/c2*1-36-25-15-19(39(3,34)35)9-10-22(25)31-12-5-6-18-14-20-21(32-23-11-13-38-16-26(23)37-2)7-4-8-24(20)33(18)17-27(28,29)30;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-23-14-8-24-6-5-12(14)21-11-3-2-4-13-10(11)7-15(20)22(13)9-16(17,18)19;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-8-6-4-9-3-2-5(6)7;/h2*4,7-10,14-15,23,26,31-32H,11-13,16-17H2,1-3H3;4*1-15H;2*2-4,7,12,14,21H,5-6,8-9H2,1H3;1,5-6,8,12H,7H2,2-3H3;1-4H,5,15H2;6H,2-4H2,1H3;/t23-,26+;23-,26-;;;;;12-,14+;12-,14-;;;;/m00....00..../s1
• InChIKey: HZKLWSNEIYCROX-KLXHKAPSSA-N
• XLogP: 34.94
• TPSA: 374.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3904.80
LogP ≤ 5	34.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane) (CID 167587501) is 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane) is C#CCNc1ccc(S(C)(=O)=O)cc1OC.COC1COCCC1=O.CO[C@@H]1COCC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.CO[C@H]1COCC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCOC[C@@H]3OC)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCOC[C@H]3OC)cccc2n1CC(F)(F)F.Nc1cccc2c1cc(I)n2CC(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane)?

The InChIKey is HZKLWSNEIYCROX-KLXHKAPSSA-N. The full InChI is InChI=1S/2C27H30F3N3O5S.4C18H15P.2C16H18F3IN2O2.C11H13NO3S.C10H8F3IN2.C6H10O3.Pd/c2*1-36-25-15-19(39(3,34)35)9-10-22(25)31-12-5-6-18-14-20-21(32-23-11-13-38-16-26(23)37-2)7-4-8-24(20)33(18)17-27(28,29)30;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-23-14-8-24-6-5-12(14)21-11-3-2-4-13-10(11)7-15(20)22(13)9-16(17,18)19;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-8-6-4-9-3-2-5(6)7;/h2*4,7-10,14-15,23,26,31-32H,11-13,16-17H2,1-3H3;4*1-15H;2*2-4,7,12,14,21H,5-6,8-9H2,1H3;1,5-6,8,12H,7H2,2-3H3;1-4H,5,15H2;6H,2-4H2,1H3;/t23-,26+;23-,26-;;;;;12-,14+;12-,14-;;;;/m00....00..../s1.

What are the key properties of 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane)?

2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3904.80 g/mol, XLogP of 34.94, 42 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R,4S)-3-methoxyoxan-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;3-methoxyoxan-4-one;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167587501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).