N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C₁₀₄H₁₀₄N₂₀O₉S₄ — CID 163632621

About N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 163632621) has the molecular formula C₁₀₄H₁₀₄N₂₀O₉S₄ and a molecular weight of 1906.37 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 163632621
• Molecular Formula: C₁₀₄H₁₀₄N₂₀O₉S₄
• Molecular Weight: 1906.37 g/mol
• Exact Mass: 1904.72
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)N1CCN(C)CC1.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cs1.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cs1
• InChI: InChI=1S/C30H32N6O2S.C29H28N6O2S.C25H27N5O2S.C20H17N3O3S/c1-5-36(6-2)13-12-32-29(38)27-18(3)25(33-19(27)4)15-23-22-14-20(9-10-24(22)34-28(23)37)26-17-39-30(35-26)21-8-7-11-31-16-21;1-17-24(31-18(2)26(17)29(37)35-11-9-34(3)10-12-35)14-22-21-13-19(6-7-23(21)32-27(22)36)25-16-38-28(33-25)20-5-4-8-30-15-20;1-14-21(26-15(2)23(14)25(32)30-9-7-29(4)8-10-30)12-19-18-11-17(22-13-33-16(3)27-22)5-6-20(18)28-24(19)31;1-9-16(21-10(2)18(9)20(25)26)7-14-13-6-12(17-8-27-11(3)22-17)4-5-15(13)23-19(14)24/h7-11,14-17,33H,5-6,12-13H2,1-4H3,(H,32,38)(H,34,37);4-8,13-16,31H,9-12H2,1-3H3,(H,32,36);5-6,11-13,26H,7-10H2,1-4H3,(H,28,31);4-8,21H,1-3H3,(H,23,24)(H,25,26)/b23-15-;22-14-;19-12-;14-7-
• InChIKey: HXLCEMIHNOPLFG-RSJHLZGGSA-N
• XLogP: 18.28
• TPSA: 373.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.37
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 163632621) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)N1CCN(C)CC1.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cs1.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cs1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is HXLCEMIHNOPLFG-RSJHLZGGSA-N. The full InChI is InChI=1S/C30H32N6O2S.C29H28N6O2S.C25H27N5O2S.C20H17N3O3S/c1-5-36(6-2)13-12-32-29(38)27-18(3)25(33-19(27)4)15-23-22-14-20(9-10-24(22)34-28(23)37)26-17-39-30(35-26)21-8-7-11-31-16-21;1-17-24(31-18(2)26(17)29(37)35-11-9-34(3)10-12-35)14-22-21-13-19(6-7-23(21)32-27(22)36)25-16-38-28(33-25)20-5-4-8-30-15-20;1-14-21(26-15(2)23(14)25(32)30-9-7-29(4)8-10-30)12-19-18-11-17(22-13-33-16(3)27-22)5-6-20(18)28-24(19)31;1-9-16(21-10(2)18(9)20(25)26)7-14-13-6-12(17-8-27-11(3)22-17)4-5-15(13)23-19(14)24/h7-11,14-17,33H,5-6,12-13H2,1-4H3,(H,32,38)(H,34,37);4-8,13-16,31H,9-12H2,1-3H3,(H,32,36);5-6,11-13,26H,7-10H2,1-4H3,(H,28,31);4-8,21H,1-3H3,(H,23,24)(H,25,26)/b23-15-;22-14-;19-12-;14-7-.

What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 1906.37 g/mol, XLogP of 18.28, 19 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 163632621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163632621 — identifiers, structure, computed properties (public domain)

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