2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C26H29F3N4O3S — CID 165372873

About 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 165372873) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 165372873
• Molecular Formula: C26H29F3N4O3S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCCNC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C26H29F3N4O3S/c1-36-25-15-20(37(2,34)35)10-11-23(25)31-13-5-7-19-14-21-22(32-18-6-4-12-30-16-18)8-3-9-24(21)33(19)17-26(27,28)29/h3,8-11,14-15,18,30-32H,4,6,12-13,16-17H2,1-2H3/t18-/m1/s1
• InChIKey: KMHYMVPZYQQUQP-GOSISDBHSA-N
• XLogP: 4.24
• TPSA: 84.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 165372873) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCCNC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is KMHYMVPZYQQUQP-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-36-25-15-20(37(2,34)35)10-11-23(25)31-13-5-7-19-14-21-22(32-18-6-4-12-30-16-18)8-3-9-24(21)33(19)17-26(27,28)29/h3,8-11,14-15,18,30-32H,4,6,12-13,16-17H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 534.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 165372873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).