(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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one

C97H104N14O7 — CID 158878799

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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one (PubChem CID 158878799) has the molecular formula C97H104N14O7 and a molecular weight of 1577.99 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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one
• PubChem CID: 158878799
• Molecular Formula: C97H104N14O7
• Molecular Weight: 1577.99 g/mol
• Exact Mass: 1576.82
• 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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one
• SMILES: CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c(C)c1C(=O)CCCN1CCCC1
• InChI: InChI=1S/C33H36N4O3.C32H33N5O2.C32H35N5O2/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;1-21-28(34-22(2)31(21)30(38)11-8-18-36-16-6-7-17-36)20-26-25-19-23(12-13-27(25)35-32(26)39)29-14-15-33-37(29)24-9-4-3-5-10-24;1-5-36(6-2)18-10-13-30(38)31-21(3)28(34-22(31)4)20-26-25-19-23(14-15-27(25)35-32(26)39)29-16-17-33-37(29)24-11-8-7-9-12-24/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);3-5,9-10,12-15,19-20,34H,6-8,11,16-18H2,1-2H3,(H,35,39);7-9,11-12,14-17,19-20,34H,5-6,10,13,18H2,1-4H3,(H,35,39)/b26-19-;2*26-20-
• InChIKey: JCTWCHRRMKKWAM-PUIRLTPYSA-N
• XLogP: 19.38
• TPSA: 257.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1577.99
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one (CID 158878799) 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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one is CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c(C)c1C(=O)CCCN1CCCC1.

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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one?

The InChIKey is JCTWCHRRMKKWAM-PUIRLTPYSA-N. The full InChI is InChI=1S/C33H36N4O3.C32H33N5O2.C32H35N5O2/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;1-21-28(34-22(2)31(21)30(38)11-8-18-36-16-6-7-17-36)20-26-25-19-23(12-13-27(25)35-32(26)39)29-14-15-33-37(29)24-9-4-3-5-10-24;1-5-36(6-2)18-10-13-30(38)31-21(3)28(34-22(31)4)20-26-25-19-23(14-15-27(25)35-32(26)39)29-16-17-33-37(29)24-11-8-7-9-12-24/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);3-5,9-10,12-15,19-20,34H,6-8,11,16-18H2,1-2H3,(H,35,39);7-9,11-12,14-17,19-20,34H,5-6,10,13,18H2,1-4H3,(H,35,39)/b26-19-;2*26-20-.

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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one has a molecular weight of 1577.99 g/mol, XLogP of 19.38, 28 rotatable bonds, 6 hydrogen bond donors, and 15 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]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one is sourced from PubChem (CID 158878799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).