2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C29H32N4O5S — CID 90455073

About 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 90455073) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 90455073
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCCN(C(=O)OC(C)(C)C)C5)n4)cc32)c(C)c1C(=O)O
• InChI: InChI=1S/C29H32N4O5S/c1-15-22(30-16(2)24(15)27(35)36)12-20-19-11-17(8-9-21(19)31-25(20)34)23-14-39-26(32-23)18-7-6-10-33(13-18)28(37)38-29(3,4)5/h8-9,11-12,14,18,30H,6-7,10,13H2,1-5H3,(H,31,34)(H,35,36)/b20-12-
• InChIKey: ANVOECAMOYVNQA-NDENLUEZSA-N
• XLogP: 6.06
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 90455073) is 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCCN(C(=O)OC(C)(C)C)C5)n4)cc32)c(C)c1C(=O)O.

What is the InChIKey of 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is ANVOECAMOYVNQA-NDENLUEZSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-15-22(30-16(2)24(15)27(35)36)12-20-19-11-17(8-9-21(19)31-25(20)34)23-14-39-26(32-23)18-7-6-10-33(13-18)28(37)38-29(3,4)5/h8-9,11-12,14,18,30H,6-7,10,13H2,1-5H3,(H,31,34)(H,35,36)/b20-12-.

What are the key properties of 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 548.67 g/mol, XLogP of 6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 90455073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).