1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea

C28H31F3N4O4S — CID 170245981

About 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea

1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea (PubChem CID 170245981) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea
• PubChem CID: 170245981
• Molecular Formula: C28H31F3N4O4S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.20
• IUPAC Name: 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC(=O)NC3CCCCC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H31F3N4O4S/c1-39-26-17-21(40(2,37)38)13-14-24(26)32-15-7-10-20-16-22-23(34-27(36)33-19-8-4-3-5-9-19)11-6-12-25(22)35(20)18-28(29,30)31/h6,11-14,16-17,19,32H,3-5,8-9,15,18H2,1-2H3,(H2,33,34,36)
• InChIKey: KQROXVPLANPKGF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 101.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
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 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea (CID 170245981) is 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea.

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

The canonical SMILES for 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC(=O)NC3CCCCC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea?

The InChIKey is KQROXVPLANPKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-39-26-17-21(40(2,37)38)13-14-24(26)32-15-7-10-20-16-22-23(34-27(36)33-19-8-4-3-5-9-19)11-6-12-25(22)35(20)18-28(29,30)31/h6,11-14,16-17,19,32H,3-5,8-9,15,18H2,1-2H3,(H2,33,34,36).

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

1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea has a molecular weight of 576.64 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea is sourced from PubChem (CID 170245981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).