(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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C50H46N8O5S2 — CID 143775441

IUPAC(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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)O.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cs1
InChIInChI=1S/C25H27N5O2S.C25H19N3O3S/c1-14-21(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;1-13-20(26-14(2)22(13)25(30)31)11-18-17-10-16(8-9-19(17)27-23(18)29)21-12-32-24(28-21)15-6-4-3-5-7-15/h5-6,11-13,26H,7-10H2,1-4H3,(H,28,31);3-12,26H,1-2H3,(H,27,29)(H,30,31)/b19-12-;18-11-
InChIKeyZZSGIDUPFXCCTO-MFANKYEQSA-N
MW903.10 g/mol
LogP9.56
Rot. Bonds7

About (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

(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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 143775441) has the molecular formula C50H46N8O5S2 and a molecular weight of 903.10 g/mol. Its IUPAC name is (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID143775441
Molecular FormulaC50H46N8O5S2
Molecular Weight903.10 g/mol
Exact Mass902.30
IUPAC Name(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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)O.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cs1
InChIInChI=1S/C25H27N5O2S.C25H19N3O3S/c1-14-21(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;1-13-20(26-14(2)22(13)25(30)31)11-18-17-10-16(8-9-19(17)27-23(18)29)21-12-32-24(28-21)15-6-4-3-5-7-15/h5-6,11-13,26H,7-10H2,1-4H3,(H,28,31);3-12,26H,1-2H3,(H,27,29)(H,30,31)/b19-12-;18-11-
InChIKeyZZSGIDUPFXCCTO-MFANKYEQSA-N
XLogP9.56
TPSA176.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.10
LogP ≤ 59.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 143775441) is (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)O.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cs1.
What is the InChIKey of (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is ZZSGIDUPFXCCTO-MFANKYEQSA-N. The full InChI is InChI=1S/C25H27N5O2S.C25H19N3O3S/c1-14-21(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;1-13-20(26-14(2)22(13)25(30)31)11-18-17-10-16(8-9-19(17)27-23(18)29)21-12-32-24(28-21)15-6-4-3-5-7-15/h5-6,11-13,26H,7-10H2,1-4H3,(H,28,31);3-12,26H,1-2H3,(H,27,29)(H,30,31)/b19-12-;18-11-.
What are the key properties of (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
(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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 903.10 g/mol, XLogP of 9.56, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 143775441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).