(2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid

C20H20FN3O5 — CID 11992287

About (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid (PubChem CID 11992287) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
• PubChem CID: 11992287
• Molecular Formula: C20H20FN3O5
• Molecular Weight: 401.39 g/mol
• Exact Mass: 401.14
• IUPAC Name: (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC[C@H](O)C(=O)O
• InChI: InChI=1S/C20H20FN3O5/c1-9-15(8-13-12-7-11(21)3-4-14(12)24-18(13)26)23-10(2)17(9)19(27)22-6-5-16(25)20(28)29/h3-4,7-8,16,23,25H,5-6H2,1-2H3,(H,22,27)(H,24,26)(H,28,29)/b13-8-/t16-/m0/s1
• InChIKey: VECMDDFTHYGASH-RQPMMQJISA-N
• XLogP: 1.83
• TPSA: 131.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid?

The IUPAC name of (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid (CID 11992287) is (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid.

What is the SMILES notation for (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid?

The canonical SMILES for (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC[C@H](O)C(=O)O.

What is the InChIKey of (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid?

The InChIKey is VECMDDFTHYGASH-RQPMMQJISA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-9-15(8-13-12-7-11(21)3-4-14(12)24-18(13)26)23-10(2)17(9)19(27)22-6-5-16(25)20(28)29/h3-4,7-8,16,23,25H,5-6H2,1-2H3,(H,22,27)(H,24,26)(H,28,29)/b13-8-/t16-/m0/s1.

What are the key properties of (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid?

(2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid has a molecular weight of 401.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 11992287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).