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

C22H18N2O3 — CID 68789954

IUPAC2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(-c4ccccc4)cc32)c(C)c1C(=O)O
InChIInChI=1S/C22H18N2O3/c1-12-19(23-13(2)20(12)22(26)27)11-17-16-10-15(14-6-4-3-5-7-14)8-9-18(16)24-21(17)25/h3-11,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyVPBHVFNUWSDLJM-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.49
Rot. Bonds3

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

2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 68789954) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID68789954
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(-c4ccccc4)cc32)c(C)c1C(=O)O
InChIInChI=1S/C22H18N2O3/c1-12-19(23-13(2)20(12)22(26)27)11-17-16-10-15(14-6-4-3-5-7-14)8-9-18(16)24-21(17)25/h3-11,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyVPBHVFNUWSDLJM-UHFFFAOYSA-N
XLogP4.49
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 74407581
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-carboxylic acid
CID 25225333
5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 135338611
N-[2-(diethylamino)ethyl]-N,2,4-trimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;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 161463294
(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one
CID 158281530
(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one
CID 85472590
5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 123598424
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one
CID 90452946
2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 68792717
2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 123461328
2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 74789579

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid (CID 68789954) is 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=C2C(=O)Nc3ccc(-c4ccccc4)cc32)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is VPBHVFNUWSDLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-12-19(23-13(2)20(12)22(26)27)11-17-16-10-15(14-6-4-3-5-7-14)8-9-18(16)24-21(17)25/h3-11,23H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 68789954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).