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

C32H40F3N5O3S — CID 130337952

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337952) has the molecular formula C32H40F3N5O3S and a molecular weight of 631.77 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpiperidin-4-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-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337952
• Molecular Formula: C32H40F3N5O3S
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.28
• IUPAC Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C32H40F3N5O3S/c1-38-16-13-24(14-17-38)39-18-11-23(12-19-39)37-28-7-4-8-30-27(28)20-25(40(30)22-32(33,34)35)6-5-15-36-29-10-9-26(44(3,41)42)21-31(29)43-2/h4,7-10,20-21,23-24,36-37H,11-19,22H2,1-3H3
• InChIKey: AAJOGVQIWQWCLE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	5.05
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-methylpiperidin-4-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-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337952) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpiperidin-4-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-methylpiperidin-4-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-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is AAJOGVQIWQWCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N5O3S/c1-38-16-13-24(14-17-38)39-18-11-23(12-19-39)37-28-7-4-8-30-27(28)20-25(40(30)22-32(33,34)35)6-5-15-36-29-10-9-26(44(3,41)42)21-31(29)43-2/h4,7-10,20-21,23-24,36-37H,11-19,22H2,1-3H3.

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 631.77 g/mol, XLogP of 5.05, 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-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).