5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C24H20N4O5 — CID 123598424

IUPAC5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccccc4)ccc32)c(C)c1C(=O)O
InChIInChI=1S/C24H20N4O5/c1-12-18(25-13(2)20(12)23(31)32)11-17-16-9-8-15(10-19(16)27-22(17)30)26-24(33)28-21(29)14-6-4-3-5-7-14/h3-11,25H,1-2H3,(H,27,30)(H,31,32)(H2,26,28,29,33)
InChIKeyAKENPLCIWTVVIL-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.78
Rot. Bonds4

About 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 123598424) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID123598424
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccccc4)ccc32)c(C)c1C(=O)O
InChIInChI=1S/C24H20N4O5/c1-12-18(25-13(2)20(12)23(31)32)11-17-16-9-8-15(10-19(16)27-22(17)30)26-24(33)28-21(29)14-6-4-3-5-7-14/h3-11,25H,1-2H3,(H,27,30)(H,31,32)(H2,26,28,29,33)
InChIKeyAKENPLCIWTVVIL-UHFFFAOYSA-N
XLogP3.78
TPSA140.39 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-{2,4-Dimethyl-5-[2-oxo-6-(3-phenylureido)-1,2-dihydroindol-3-ylidene-methyl]-1H-pyrrol-3-yl}acetic acid
CID 49798999
(Z)-2,4-Dimethyl-5-[2-oxo-6-(3-phenylureido)-1,2-dihydroindol-3-ylidene-methyl]-1H-pyrrole-3-carboxylic acid
CID 49799374
5-[(Z)-[6-[[3-(4-methoxyanilino)-3-oxopropanoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 118710236
Sunitinib acid
CID 10979489
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
5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 71815749
5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 71816016
5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 71816017
5-[(Z)-[5-fluoro-6-[(4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 89858004
2,4-dimethyl-5-[(Z)-[6-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 89858053
5-[(Z)-[6-[(4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 89858082
(Z)-2,4-Dimethyl-5-[2-oxo-6-(3-p-tolylureido)-1,2-dihydroindol-3-ylidene-methyl]-1H-pyrrole-3-carboxylic acid
CID 49798997

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 123598424) is 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccccc4)ccc32)c(C)c1C(=O)O.
What is the InChIKey of 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is AKENPLCIWTVVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-12-18(25-13(2)20(12)23(31)32)11-17-16-9-8-15(10-19(16)27-22(17)30)26-24(33)28-21(29)14-6-4-3-5-7-14/h3-11,25H,1-2H3,(H,27,30)(H,31,32)(H2,26,28,29,33).
What are the key properties of 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 444.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 123598424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).