(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

C29H26N4O3S — CID 90453020

About (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (PubChem CID 90453020) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-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]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• PubChem CID: 90453020
• Molecular Formula: C29H26N4O3S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.17
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c(C)c1C(=O)N1CCOCC1
• InChI: InChI=1S/C29H26N4O3S/c1-17-23(30-18(2)26(17)29(35)33-10-12-36-13-11-33)15-22-21-9-8-20(14-24(21)31-27(22)34)25-16-37-28(32-25)19-6-4-3-5-7-19/h3-9,14-16,30H,10-13H2,1-2H3,(H,31,34)/b22-15-
• InChIKey: ANIREFAKZUCNTQ-JCMHNJIXSA-N
• XLogP: 5.39
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	5.39
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]-6-(2-phenyl-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]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (CID 90453020) is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-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]-6-(2-phenyl-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]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c(C)c1C(=O)N1CCOCC1.

What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

The InChIKey is ANIREFAKZUCNTQ-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-17-23(30-18(2)26(17)29(35)33-10-12-36-13-11-33)15-22-21-9-8-20(14-24(21)31-27(22)34)25-16-37-28(32-25)19-6-4-3-5-7-19/h3-9,14-16,30H,10-13H2,1-2H3,(H,31,34)/b22-15-.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one has a molecular weight of 510.62 g/mol, XLogP of 5.39, 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]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 90453020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).