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

C28H33F3N4O3S — CID 130337963

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

2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337963) has the molecular formula C28H33F3N4O3S and a molecular weight of 562.66 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337963
• Molecular Formula: C28H33F3N4O3S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C28H33F3N4O3S/c1-4-39(36,37)22-10-11-25(27(18-22)38-3)32-14-6-7-21-17-23-24(33-20-12-15-34(2)16-13-20)8-5-9-26(23)35(21)19-28(29,30)31/h5,8-11,17-18,20,32-33H,4,12-16,19H2,1-3H3
• InChIKey: ZVOFOIABLISMPV-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.98
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-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337963) is 2-[3-(4-ethylsulfonyl-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-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

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

The InChIKey is ZVOFOIABLISMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3S/c1-4-39(36,37)22-10-11-25(27(18-22)38-3)32-14-6-7-21-17-23-24(33-20-12-15-34(2)16-13-20)8-5-9-26(23)35(21)19-28(29,30)31/h5,8-11,17-18,20,32-33H,4,12-16,19H2,1-3H3.

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

2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 562.66 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).