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

C21H23N3O5 — CID 143339704

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

(2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid (PubChem CID 143339704) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
• PubChem CID: 143339704
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: (2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
• SMILES: Cc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCC[C@H](O)C(=O)O)c1C)C(=O)N2
• InChI: InChI=1S/C21H23N3O5/c1-10-4-5-15-13(8-10)14(19(26)24-15)9-16-11(2)18(12(3)23-16)20(27)22-7-6-17(25)21(28)29/h4-5,8-9,17,23,25H,6-7H2,1-3H3,(H,22,27)(H,24,26)(H,28,29)/b14-9-/t17-/m0/s1
• InChIKey: YHXNSAYCZZLYIE-DZXKJOIRSA-N
• XLogP: 2.00
• 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	397.43
LogP ≤ 5	2.00
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-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid?

The IUPAC name of (2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid (CID 143339704) is (2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid.

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

The canonical SMILES for (2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid is Cc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCC[C@H](O)C(=O)O)c1C)C(=O)N2.

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

The InChIKey is YHXNSAYCZZLYIE-DZXKJOIRSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-10-4-5-15-13(8-10)14(19(26)24-15)9-16-11(2)18(12(3)23-16)20(27)22-7-6-17(25)21(28)29/h4-5,8-9,17,23,25H,6-7H2,1-3H3,(H,22,27)(H,24,26)(H,28,29)/b14-9-/t17-/m0/s1.

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

(2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 143339704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).