(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one

C30H28N4O3S — CID 90453042

About (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one (PubChem CID 90453042) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one
• PubChem CID: 90453042
• Molecular Formula: C30H28N4O3S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.19
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one
• SMILES: Cc1ccc(-c2nc(-c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)N5CCOCC5)c3C)C(=O)N4)cs2)cc1
• InChI: InChI=1S/C30H28N4O3S/c1-17-4-6-20(7-5-17)29-33-26(16-38-29)21-8-9-24-22(14-21)23(28(35)32-24)15-25-18(2)27(19(3)31-25)30(36)34-10-12-37-13-11-34/h4-9,14-16,31H,10-13H2,1-3H3,(H,32,35)/b23-15-
• InChIKey: PAOOWQHRUIIWBF-HAHDFKILSA-N
• XLogP: 5.70
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one (CID 90453042) is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one is Cc1ccc(-c2nc(-c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)N5CCOCC5)c3C)C(=O)N4)cs2)cc1.

What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one?

The InChIKey is PAOOWQHRUIIWBF-HAHDFKILSA-N. The full InChI is InChI=1S/C30H28N4O3S/c1-17-4-6-20(7-5-17)29-33-26(16-38-29)21-8-9-24-22(14-21)23(28(35)32-24)15-25-18(2)27(19(3)31-25)30(36)34-10-12-37-13-11-34/h4-9,14-16,31H,10-13H2,1-3H3,(H,32,35)/b23-15-.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one?

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one has a molecular weight of 524.65 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-indol-2-one is sourced from PubChem (CID 90453042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).