2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C30H37F3N4O — CID 130338178

About 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338178) has the molecular formula C30H37F3N4O and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130338178
• Molecular Formula: C30H37F3N4O
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.29
• IUPAC Name: 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1ccc(C(C)(C)C)cc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H37F3N4O/c1-29(2,3)21-11-12-28(38-5)26(18-21)34-15-7-8-23-19-24-25(35-22-13-16-36(4)17-14-22)9-6-10-27(24)37(23)20-30(31,32)33/h6,9-12,18-19,22,34-35H,13-17,20H2,1-5H3
• InChIKey: XGDSIBXHCYZIHK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 41.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338178) is 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1ccc(C(C)(C)C)cc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is XGDSIBXHCYZIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O/c1-29(2,3)21-11-12-28(38-5)26(18-21)34-15-7-8-23-19-24-25(35-22-13-16-36(4)17-14-22)9-6-10-27(24)37(23)20-30(31,32)33/h6,9-12,18-19,22,34-35H,13-17,20H2,1-5H3.

What are the key properties of 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 526.65 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).