(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide

C31H23FN4O6 — CID 2722621

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide (PubChem CID 2722621) has the molecular formula C31H23FN4O6 and a molecular weight of 566.55 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide
• PubChem CID: 2722621
• Molecular Formula: C31H23FN4O6
• Molecular Weight: 566.55 g/mol
• Exact Mass: 566.16
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide
• SMILES: O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2cccc(F)c2)c2ccccc21
• InChI: InChI=1S/C31H23FN4O6/c32-21-7-3-6-20(13-21)28(30(39)34-22-10-11-25-26(14-22)42-18-41-25)36(16-19-5-4-12-33-15-19)27(37)17-35-24-9-2-1-8-23(24)29(38)31(35)40/h1-15,28H,16-18H2,(H,34,39)/t28-/m0/s1
• InChIKey: NCPDLGLKPDXWAE-NDEPHWFRSA-N
• XLogP: 3.89
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide (CID 2722621) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide is O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2cccc(F)c2)c2ccccc21.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide?

The InChIKey is NCPDLGLKPDXWAE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H23FN4O6/c32-21-7-3-6-20(13-21)28(30(39)34-22-10-11-25-26(14-22)42-18-41-25)36(16-19-5-4-12-33-15-19)27(37)17-35-24-9-2-1-8-23(24)29(38)31(35)40/h1-15,28H,16-18H2,(H,34,39)/t28-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide?

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide has a molecular weight of 566.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 2722621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).