(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

C65H70N8O5S — CID 162195926

About (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (PubChem CID 162195926) has the molecular formula C65H70N8O5S and a molecular weight of 1075.39 g/mol. Its IUPAC name is (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• PubChem CID: 162195926
• Molecular Formula: C65H70N8O5S
• Molecular Weight: 1075.39 g/mol
• Exact Mass: 1074.52
• IUPAC Name: (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• SMILES: CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C
• InChI: InChI=1S/C33H36N4O3.C32H34N4O2S/c1-6-37(7-2)17-11-14-29(38)30-20(3)27(34-21(30)4)19-26-25-16-15-24(18-28(25)36-32(26)39)31-22(5)35-33(40-31)23-12-9-8-10-13-23;1-5-36(6-2)16-10-13-29(37)30-20(3)26(33-21(30)4)18-25-24-15-14-23(17-27(24)34-31(25)38)28-19-39-32(35-28)22-11-8-7-9-12-22/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);7-9,11-12,14-15,17-19,33H,5-6,10,13,16H2,1-4H3,(H,34,38)/b26-19-;25-18-
• InChIKey: ZQXXJMQRVLNBIJ-LLBCPQKJSA-N
• XLogP: 14.28
• TPSA: 169.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.39
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (CID 162195926) is (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-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-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C.

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

The InChIKey is ZQXXJMQRVLNBIJ-LLBCPQKJSA-N. The full InChI is InChI=1S/C33H36N4O3.C32H34N4O2S/c1-6-37(7-2)17-11-14-29(38)30-20(3)27(34-21(30)4)19-26-25-16-15-24(18-28(25)36-32(26)39)31-22(5)35-33(40-31)23-12-9-8-10-13-23;1-5-36(6-2)16-10-13-29(37)30-20(3)26(33-21(30)4)18-25-24-15-14-23(17-27(24)34-31(25)38)28-19-39-32(35-28)22-11-8-7-9-12-22/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);7-9,11-12,14-15,17-19,33H,5-6,10,13,16H2,1-4H3,(H,34,38)/b26-19-;25-18-.

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

(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one has a molecular weight of 1075.39 g/mol, XLogP of 14.28, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 162195926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).