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

C24H17N3O3S — CID 123466730

IUPAC4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1C=C1C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc21
InChIInChI=1S/C24H17N3O3S/c1-13-9-20(24(29)30)25-19(13)11-17-16-10-15(7-8-18(16)26-22(17)28)21-12-31-23(27-21)14-5-3-2-4-6-14/h2-12,25H,1H3,(H,26,28)(H,29,30)
InChIKeyGZHPJDYWXPMBKC-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.30
Rot. Bonds4

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

4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 123466730) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID123466730
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Name4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1C=C1C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc21
InChIInChI=1S/C24H17N3O3S/c1-13-9-20(24(29)30)25-19(13)11-17-16-10-15(7-8-18(16)26-22(17)28)21-12-31-23(27-21)14-5-3-2-4-6-14/h2-12,25H,1H3,(H,26,28)(H,29,30)
InChIKeyGZHPJDYWXPMBKC-UHFFFAOYSA-N
XLogP5.30
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.30
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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Related Compounds

6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid
CID 162647027
ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 90452939
3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
CID 90452979
ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate
CID 90452982
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
CID 85472327
methyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 85472328
3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 85472331
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 90452904
N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide
CID 90455023
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride
CID 127036531
3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid
CID 162663444
ethyl 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 117622461

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid (CID 123466730) is 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)[nH]c1C=C1C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is GZHPJDYWXPMBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c1-13-9-20(24(29)30)25-19(13)11-17-16-10-15(7-8-18(16)26-22(17)28)21-12-31-23(27-21)14-5-3-2-4-6-14/h2-12,25H,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?
4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 123466730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).