N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H33F3N4OS — CID 156712407

About N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712407) has the molecular formula C29H33F3N4OS and a molecular weight of 542.67 g/mol. Its IUPAC name is N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 156712407
• Molecular Formula: C29H33F3N4OS
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.23
• IUPAC Name: N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(C4CC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H33F3N4OS/c1-37-28-18-23(38-2)10-11-26(28)33-14-4-5-22-17-24-25(6-3-7-27(24)36(22)19-29(30,31)32)34-20-12-15-35(16-13-20)21-8-9-21/h3,6-7,10-11,17-18,20-21,33-34H,8-9,12-16,19H2,1-2H3
• InChIKey: QBLWKYAEJHFHAE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 41.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712407) is N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(C4CC4)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is QBLWKYAEJHFHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4OS/c1-37-28-18-23(38-2)10-11-26(28)33-14-4-5-22-17-24-25(6-3-7-27(24)36(22)19-29(30,31)32)34-20-12-15-35(16-13-20)21-8-9-21/h3,6-7,10-11,17-18,20-21,33-34H,8-9,12-16,19H2,1-2H3.

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

N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 542.67 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).