N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H34F3N4OP — CID 178034735

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

N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 178034735) has the molecular formula C29H34F3N4OP and a molecular weight of 542.59 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 178034735
• Molecular Formula: C29H34F3N4OP
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: C=C(C)P(C)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)cc1
• InChI: InChI=1S/C29H34F3N4OP/c1-21(2)38(4,37)25-12-10-22(11-13-25)33-16-6-7-24-19-26-27(34-23-14-17-35(3)18-15-23)8-5-9-28(26)36(24)20-29(30,31)32/h5,8-13,19,23,33-34H,1,14-18,20H2,2-4H3
• InChIKey: PIAGLFHLOHEJHC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 178034735) is N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is C=C(C)P(C)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)cc1.

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

The InChIKey is PIAGLFHLOHEJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N4OP/c1-21(2)38(4,37)25-12-10-22(11-13-25)33-16-6-7-24-19-26-27(34-23-14-17-35(3)18-15-23)8-5-9-28(26)36(24)20-29(30,31)32/h5,8-13,19,23,33-34H,1,14-18,20H2,2-4H3.

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

N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 542.59 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 178034735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).