N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine

C51H58FN7O — CID 155459137

About N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine

N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine (PubChem CID 155459137) has the molecular formula C51H58FN7O and a molecular weight of 804.07 g/mol. Its IUPAC name is N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine
• PubChem CID: 155459137
• Molecular Formula: C51H58FN7O
• Molecular Weight: 804.07 g/mol
• Exact Mass: 803.47
• IUPAC Name: N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine
• SMILES: CCn1c(C#CCNc2ccc(F)cc2)cc2cc(CNC3CCOC(C4CC(NCc5ccc6c(c5)cc(C#CCNc5ccccc5)n6CC)CCN4C)C3)ccc21
• InChI: InChI=1S/C51H58FN7O/c1-4-58-46(13-9-25-53-42-11-7-6-8-12-42)31-39-29-37(15-21-48(39)58)35-55-44-23-27-57(3)50(33-44)51-34-45(24-28-60-51)56-36-38-16-22-49-40(30-38)32-47(59(49)5-2)14-10-26-54-43-19-17-41(52)18-20-43/h6-8,11-12,15-22,29-32,44-45,50-51,53-56H,4-5,23-28,33-36H2,1-3H3
• InChIKey: RPBDUVIBNYTSAM-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 70.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.07
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine?

The IUPAC name of N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine (CID 155459137) is N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine.

What is the SMILES notation for N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine?

The canonical SMILES for N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine is CCn1c(C#CCNc2ccc(F)cc2)cc2cc(CNC3CCOC(C4CC(NCc5ccc6c(c5)cc(C#CCNc5ccccc5)n6CC)CCN4C)C3)ccc21.

What is the InChIKey of N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine?

The InChIKey is RPBDUVIBNYTSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58FN7O/c1-4-58-46(13-9-25-53-42-11-7-6-8-12-42)31-39-29-37(15-21-48(39)58)35-55-44-23-27-57(3)50(33-44)51-34-45(24-28-60-51)56-36-38-16-22-49-40(30-38)32-47(59(49)5-2)14-10-26-54-43-19-17-41(52)18-20-43/h6-8,11-12,15-22,29-32,44-45,50-51,53-56H,4-5,23-28,33-36H2,1-3H3.

What are the key properties of N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine?

N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine has a molecular weight of 804.07 g/mol, XLogP of 8.59, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 155459137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).