2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C35H33F3N6O4 — CID 59804294

IUPAC2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)O
InChIInChI=1S/C35H33F3N6O4/c1-19-29(39-20(2)31(19)34(47)48)18-28-27-8-7-25(17-30(27)42-33(28)46)40-23-5-4-6-24(16-23)41-32(45)21-13-22(35(36,37)38)15-26(14-21)44-11-9-43(3)10-12-44/h4-8,13-18,39-40H,9-12H2,1-3H3,(H,41,45)(H,42,46)(H,47,48)/b28-18-
InChIKeyLGVBHZJPCVEXMU-VEILYXNESA-N
MW658.68 g/mol
LogP6.59
Rot. Bonds7

About 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 59804294) has the molecular formula C35H33F3N6O4 and a molecular weight of 658.68 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID59804294
Molecular FormulaC35H33F3N6O4
Molecular Weight658.68 g/mol
Exact Mass658.25
IUPAC Name2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)O
InChIInChI=1S/C35H33F3N6O4/c1-19-29(39-20(2)31(19)34(47)48)18-28-27-8-7-25(17-30(27)42-33(28)46)40-23-5-4-6-24(16-23)41-32(45)21-13-22(35(36,37)38)15-26(14-21)44-11-9-43(3)10-12-44/h4-8,13-18,39-40H,9-12H2,1-3H3,(H,41,45)(H,42,46)(H,47,48)/b28-18-
InChIKeyLGVBHZJPCVEXMU-VEILYXNESA-N
XLogP6.59
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 59804294) is 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is LGVBHZJPCVEXMU-VEILYXNESA-N. The full InChI is InChI=1S/C35H33F3N6O4/c1-19-29(39-20(2)31(19)34(47)48)18-28-27-8-7-25(17-30(27)42-33(28)46)40-23-5-4-6-24(16-23)41-32(45)21-13-22(35(36,37)38)15-26(14-21)44-11-9-43(3)10-12-44/h4-8,13-18,39-40H,9-12H2,1-3H3,(H,41,45)(H,42,46)(H,47,48)/b28-18-.
What are the key properties of 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 658.68 g/mol, XLogP of 6.59, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 59804294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).