[3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone

C29H31F3N4O2 — CID 123681664

About [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone

[3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone (PubChem CID 123681664) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone.

Molecular Properties

• Compound Name: [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone
• PubChem CID: 123681664
• Molecular Formula: C29H31F3N4O2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone
• SMILES: CCc1ccc(Nc2c(C(=O)N3CC(O)(CNCCC4CNc5ccccc54)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C29H31F3N4O2/c1-2-18-7-10-25(23(31)13-18)35-27-21(8-9-22(30)26(27)32)28(37)36-16-29(38,17-36)15-33-12-11-19-14-34-24-6-4-3-5-20(19)24/h3-10,13,19,33-35,38H,2,11-12,14-17H2,1H3
• InChIKey: ZEEZQSZROFZWNF-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 76.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone?

The IUPAC name of [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone (CID 123681664) is [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone.

What is the SMILES notation for [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone?

The canonical SMILES for [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone is CCc1ccc(Nc2c(C(=O)N3CC(O)(CNCCC4CNc5ccccc54)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone?

The InChIKey is ZEEZQSZROFZWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-2-18-7-10-25(23(31)13-18)35-27-21(8-9-22(30)26(27)32)28(37)36-16-29(38,17-36)15-33-12-11-19-14-34-24-6-4-3-5-20(19)24/h3-10,13,19,33-35,38H,2,11-12,14-17H2,1H3.

What are the key properties of [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone?

[3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone has a molecular weight of 524.59 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone is sourced from PubChem (CID 123681664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).