3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

C19H20N4O4 — CID 11440050

IUPAC3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(NC(N)=O)cc32)c(C)c1CCC(=O)O
InChIInChI=1S/C19H20N4O4/c1-9-12(4-6-17(24)25)10(2)21-16(9)8-14-13-7-11(22-19(20)27)3-5-15(13)23-18(14)26/h3,5,7-8,21H,4,6H2,1-2H3,(H,23,26)(H,24,25)(H3,20,22,27)/b14-8-
InChIKeySNUCYAQWRAUYRP-ZSOIEALJSA-N
MW368.39 g/mol
LogP2.63
Rot. Bonds5

About 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 11440050) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID11440050
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(NC(N)=O)cc32)c(C)c1CCC(=O)O
InChIInChI=1S/C19H20N4O4/c1-9-12(4-6-17(24)25)10(2)21-16(9)8-14-13-7-11(22-19(20)27)3-5-15(13)23-18(14)26/h3,5,7-8,21H,4,6H2,1-2H3,(H,23,26)(H,24,25)(H3,20,22,27)/b14-8-
InChIKeySNUCYAQWRAUYRP-ZSOIEALJSA-N
XLogP2.63
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Orantinib
CID 5329099
Su5402
CID 5289418
Indolin-2-one deriv. 9b
CID 5329164
3-Substituted indolin-2-one 9a
CID 5329134
3-Substituted indolin-2-one 11a
CID 5329138
3-Substituted indolin-2-one 11e
CID 5329142
3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 5329146
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
Indolin-2-one deriv. 9a
CID 5329163
Indolin-2-one deriv. 9f
CID 5329168
3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 11325683
(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
CID 15551239

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 11440050) is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(NC(N)=O)cc32)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is SNUCYAQWRAUYRP-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-9-12(4-6-17(24)25)10(2)21-16(9)8-14-13-7-11(22-19(20)27)3-5-15(13)23-18(14)26/h3,5,7-8,21H,4,6H2,1-2H3,(H,23,26)(H,24,25)(H3,20,22,27)/b14-8-.
What are the key properties of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 11440050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).