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

C29H30F3N5O2 — CID 165372870

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

2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 165372870) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 165372870
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(-c2ncco2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H30F3N5O2/c1-36-14-10-21(11-15-36)35-24-6-3-7-26-23(24)18-22(37(26)19-29(30,31)32)5-4-12-33-25-9-8-20(17-27(25)38-2)28-34-13-16-39-28/h3,6-9,13,16-18,21,33,35H,10-12,14-15,19H2,1-2H3
• InChIKey: RDFYPXIZIOTFSL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 67.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
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-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 165372870) is 2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for 2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(-c2ncco2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is RDFYPXIZIOTFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-36-14-10-21(11-15-36)35-24-6-3-7-26-23(24)18-22(37(26)19-29(30,31)32)5-4-12-33-25-9-8-20(17-27(25)38-2)28-34-13-16-39-28/h3,6-9,13,16-18,21,33,35H,10-12,14-15,19H2,1-2H3.

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

2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 537.59 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-methoxy-4-(1,3-oxazol-2-yl)anilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 165372870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).