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

C31H38F3N5O3S — CID 130337891

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337891) has the molecular formula C31H38F3N5O3S and a molecular weight of 617.74 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337891
• Molecular Formula: C31H38F3N5O3S
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.26
• IUPAC Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCN(C)C4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H38F3N5O3S/c1-37-15-13-24(20-37)38-16-11-22(12-17-38)36-27-7-4-8-29-26(27)18-23(39(29)21-31(32,33)34)6-5-14-35-28-10-9-25(43(3,40)41)19-30(28)42-2/h4,7-10,18-19,22,24,35-36H,11-17,20-21H2,1-3H3
• InChIKey: SITDSBRQGYJRGW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337891) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-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-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCN(C)C4)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is SITDSBRQGYJRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O3S/c1-37-15-13-24(20-37)38-16-11-22(12-17-38)36-27-7-4-8-29-26(27)18-23(39(29)21-31(32,33)34)6-5-14-35-28-10-9-25(43(3,40)41)19-30(28)42-2/h4,7-10,18-19,22,24,35-36H,11-17,20-21H2,1-3H3.

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 617.74 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).