N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide

C34H39F3N6O4 — CID 139403623

About N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide

N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide (PubChem CID 139403623) has the molecular formula C34H39F3N6O4 and a molecular weight of 652.72 g/mol. Its IUPAC name is N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
• PubChem CID: 139403623
• Molecular Formula: C34H39F3N6O4
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.30
• IUPAC Name: N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
• SMILES: CCC(NC(=O)CNC)C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C=O)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C34H39F3N6O4/c1-3-28(39-31(46)14-38-2)34(47)43-16-23(45)11-22(43)13-27-25-7-5-19(36)10-30(25)41-33(27)32-26(12-21-8-20(37)15-42(21)17-44)24-6-4-18(35)9-29(24)40-32/h4-7,9-10,17,20-23,28,38,40-41,45H,3,8,11-16H2,1-2H3,(H,39,46)
• InChIKey: ZNGJEMRKNPPMSB-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 133.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide?

The IUPAC name of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide (CID 139403623) is N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide.

What is the SMILES notation for N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide?

The canonical SMILES for N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide is CCC(NC(=O)CNC)C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C=O)[nH]c2cc(F)ccc12.

What is the InChIKey of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide?

The InChIKey is ZNGJEMRKNPPMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N6O4/c1-3-28(39-31(46)14-38-2)34(47)43-16-23(45)11-22(43)13-27-25-7-5-19(36)10-30(25)41-33(27)32-26(12-21-8-20(37)15-42(21)17-44)24-6-4-18(35)9-29(24)40-32/h4-7,9-10,17,20-23,28,38,40-41,45H,3,8,11-16H2,1-2H3,(H,39,46).

What are the key properties of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide?

N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide has a molecular weight of 652.72 g/mol, XLogP of 3.32, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 139403623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).