(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid

C29H33ClF2N4O6 — CID 71009430

About (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid

(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid (PubChem CID 71009430) has the molecular formula C29H33ClF2N4O6 and a molecular weight of 607.05 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
• PubChem CID: 71009430
• Molecular Formula: C29H33ClF2N4O6
• Molecular Weight: 607.05 g/mol
• Exact Mass: 606.21
• IUPAC Name: (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](OCCN(C)C)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.O=CO
• InChI: InChI=1S/C28H31ClF2N4O4.CH2O2/c1-17(36)20-14-34(23-10-5-4-8-19(20)23)16-24(37)35-15-22(30)27(39-12-11-33(2)3)26(35)28(38)32-13-18-7-6-9-21(29)25(18)31;2-1-3/h4-10,14,22,26-27H,11-13,15-16H2,1-3H3,(H,32,38);1H,(H,2,3)/t22-,26-,27+;/m0./s1
• InChIKey: GLNJPUWLXSJGQP-GEWISZGXSA-N
• XLogP: 3.15
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.05
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid?

The IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid (CID 71009430) is (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid.

What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid?

The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](OCCN(C)C)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.O=CO.

What is the InChIKey of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid?

The InChIKey is GLNJPUWLXSJGQP-GEWISZGXSA-N. The full InChI is InChI=1S/C28H31ClF2N4O4.CH2O2/c1-17(36)20-14-34(23-10-5-4-8-19(20)23)16-24(37)35-15-22(30)27(39-12-11-33(2)3)26(35)28(38)32-13-18-7-6-9-21(29)25(18)31;2-1-3/h4-10,14,22,26-27H,11-13,15-16H2,1-3H3,(H,32,38);1H,(H,2,3)/t22-,26-,27+;/m0./s1.

What are the key properties of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid?

(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid has a molecular weight of 607.05 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid is sourced from PubChem (CID 71009430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).