methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate

C25H20N4O3S — CID 85472329

About methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 85472329) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 85472329
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccncc5)n4)cc32)c1C
• InChI: InChI=1S/C25H20N4O3S/c1-13-20(27-14(2)22(13)25(31)32-3)11-18-17-10-16(4-5-19(17)28-23(18)30)21-12-33-24(29-21)15-6-8-26-9-7-15/h4-12,27H,1-3H3,(H,28,30)/b18-11-
• InChIKey: HFFKAPHNYZIPFI-WQRHYEAKSA-N
• XLogP: 5.10
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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 methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate (CID 85472329) is methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate.

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

The canonical SMILES for methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccncc5)n4)cc32)c1C.

What is the InChIKey of methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?

The InChIKey is HFFKAPHNYZIPFI-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-13-20(27-14(2)22(13)25(31)32-3)11-18-17-10-16(4-5-19(17)28-23(18)30)21-12-33-24(29-21)15-6-8-26-9-7-15/h4-12,27H,1-3H3,(H,28,30)/b18-11-.

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

methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 456.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 85472329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).