(2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide

C23H27FN4O3 — CID 89347415

About (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide

(2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide (PubChem CID 89347415) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide
• PubChem CID: 89347415
• Molecular Formula: C23H27FN4O3
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.21
• IUPAC Name: (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide
• SMILES: C=C(N[C@H](C(=O)N(C)C)[C@H](C)O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
• InChI: InChI=1S/C23H27FN4O3/c1-11-19(10-17-16-9-15(24)7-8-18(16)27-22(17)30)25-12(2)20(11)13(3)26-21(14(4)29)23(31)28(5)6/h7-10,14,21,25-26,29H,3H2,1-2,4-6H3,(H,27,30)/b17-10-/t14-,21-/m0/s1
• InChIKey: BGJCKZOUKIBGHP-RUCNZACLSA-N
• XLogP: 2.66
• TPSA: 97.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
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,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide?

The IUPAC name of (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide (CID 89347415) is (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide.

What is the SMILES notation for (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide?

The canonical SMILES for (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide is C=C(N[C@H](C(=O)N(C)C)[C@H](C)O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide?

The InChIKey is BGJCKZOUKIBGHP-RUCNZACLSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-11-19(10-17-16-9-15(24)7-8-18(16)27-22(17)30)25-12(2)20(11)13(3)26-21(14(4)29)23(31)28(5)6/h7-10,14,21,25-26,29H,3H2,1-2,4-6H3,(H,27,30)/b17-10-/t14-,21-/m0/s1.

What are the key properties of (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide?

(2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide has a molecular weight of 426.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide is sourced from PubChem (CID 89347415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).