methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate

C26H24ClF2N3O5 — CID 71009590

About methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate

methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate (PubChem CID 71009590) has the molecular formula C26H24ClF2N3O5 and a molecular weight of 531.94 g/mol. Its IUPAC name is methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate
• PubChem CID: 71009590
• Molecular Formula: C26H24ClF2N3O5
• Molecular Weight: 531.94 g/mol
• Exact Mass: 531.14
• IUPAC Name: methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate
• SMILES: COC(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@H](F)CN2C(=O)Cn2cc(C(C)=O)c3ccccc32)c1
• InChI: InChI=1S/C26H24ClF2N3O5/c1-14(33)19-12-31(21-6-4-3-5-18(19)21)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-7-15(26(36)37-2)8-20(27)24(16)29/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35)/t17-,22-/m0/s1
• InChIKey: ACFKSDZWUCHJDF-JTSKRJEESA-N
• XLogP: 3.68
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.94
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate?

The IUPAC name of methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate (CID 71009590) is methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate.

What is the SMILES notation for methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate?

The canonical SMILES for methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate is COC(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@H](F)CN2C(=O)Cn2cc(C(C)=O)c3ccccc32)c1.

What is the InChIKey of methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate?

The InChIKey is ACFKSDZWUCHJDF-JTSKRJEESA-N. The full InChI is InChI=1S/C26H24ClF2N3O5/c1-14(33)19-12-31(21-6-4-3-5-18(19)21)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-7-15(26(36)37-2)8-20(27)24(16)29/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35)/t17-,22-/m0/s1.

What are the key properties of methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate?

methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate has a molecular weight of 531.94 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate is sourced from PubChem (CID 71009590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).