(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]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

C₁₂₇H₁₃₃N₁₇O₉S₃ — CID 159566395

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]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (PubChem CID 159566395) has the molecular formula C₁₂₇H₁₃₃N₁₇O₉S₃ and a molecular weight of 2137.77 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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• PubChem CID: 159566395
• Molecular Formula: C₁₂₇H₁₃₃N₁₇O₉S₃
• Molecular Weight: 2137.77 g/mol
• Exact Mass: 2135.96
• 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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• SMILES: CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c1C.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.Cc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C33H36N4O3.2C32H34N4O2S.C30H29N5O2S/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)17-11-16-28(37)29-20(3)26(33-21(29)4)18-25-23-14-10-15-24(30(23)35-31(25)38)27-19-39-32(34-27)22-12-8-7-9-13-22;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;1-18-24(31-19(2)26(18)30(37)35-14-12-34(3)13-15-35)16-23-21-10-7-11-22(27(21)33-28(23)36)25-17-38-29(32-25)20-8-5-4-6-9-20/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);7-10,12-15,18-19,33H,5-6,11,16-17H2,1-4H3,(H,35,38);7-9,11-12,14-15,17-19,33H,5-6,10,13,16H2,1-4H3,(H,34,38);4-11,16-17,31H,12-15H2,1-3H3,(H,33,36)/b26-19-;2*25-18-;23-16-
• InChIKey: MHGFSVIKCVZDDC-KBRWNBHFSA-N
• XLogP: 26.80
• TPSA: 328.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.77
LogP ≤ 5	26.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (CID 159566395) 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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c1C.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.Cc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)N1CCN(C)CC1.

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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

The InChIKey is MHGFSVIKCVZDDC-KBRWNBHFSA-N. The full InChI is InChI=1S/C33H36N4O3.2C32H34N4O2S.C30H29N5O2S/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)17-11-16-28(37)29-20(3)26(33-21(29)4)18-25-23-14-10-15-24(30(23)35-31(25)38)27-19-39-32(34-27)22-12-8-7-9-13-22;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;1-18-24(31-19(2)26(18)30(37)35-14-12-34(3)13-15-35)16-23-21-10-7-11-22(27(21)33-28(23)36)25-17-38-29(32-25)20-8-5-4-6-9-20/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);7-10,12-15,18-19,33H,5-6,11,16-17H2,1-4H3,(H,35,38);7-9,11-12,14-15,17-19,33H,5-6,10,13,16H2,1-4H3,(H,34,38);4-11,16-17,31H,12-15H2,1-3H3,(H,33,36)/b26-19-;2*25-18-;23-16-.

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]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one has a molecular weight of 2137.77 g/mol, XLogP of 26.80, 34 rotatable bonds, 8 hydrogen bond donors, and 20 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;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 159566395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159566395 — identifiers, structure, computed properties (public domain)

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