2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C25H19N3O3S — CID 90453001

IUPAC2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)O
InChIInChI=1S/C25H19N3O3S/c1-13-19(26-14(2)21(13)25(30)31)11-18-16-9-6-10-17(22(16)28-23(18)29)20-12-32-24(27-20)15-7-4-3-5-8-15/h3-12,26H,1-2H3,(H,28,29)(H,30,31)/b18-11-
InChIKeyXERPWKMCRCANJF-WQRHYEAKSA-N
MW441.51 g/mol
LogP5.61
Rot. Bonds4

About 2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 90453001) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID90453001
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)O
InChIInChI=1S/C25H19N3O3S/c1-13-19(26-14(2)21(13)25(30)31)11-18-16-9-6-10-17(22(16)28-23(18)29)20-12-32-24(27-20)15-7-4-3-5-8-15/h3-12,26H,1-2H3,(H,28,29)(H,30,31)/b18-11-
InChIKeyXERPWKMCRCANJF-WQRHYEAKSA-N
XLogP5.61
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 90453001) is 2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[2-oxo-7-(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)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is XERPWKMCRCANJF-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-13-19(26-14(2)21(13)25(30)31)11-18-16-9-6-10-17(22(16)28-23(18)29)20-12-32-24(27-20)15-7-4-3-5-8-15/h3-12,26H,1-2H3,(H,28,29)(H,30,31)/b18-11-.
What are the key properties of 2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-[2-oxo-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 90453001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).