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

C18H18N4O4 — CID 11325683

IUPAC3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(NC(N)=O)cc21
InChIInChI=1S/C18H18N4O4/c1-9-10(2-5-16(23)24)8-20-15(9)7-13-12-6-11(21-18(19)26)3-4-14(12)22-17(13)25/h3-4,6-8,20H,2,5H2,1H3,(H,22,25)(H,23,24)(H3,19,21,26)/b13-7-
InChIKeyIYCLDXCYBZSIAQ-QPEQYQDCSA-N
MW354.37 g/mol
LogP2.32
Rot. Bonds5

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

3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 11325683) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID11325683
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(NC(N)=O)cc21
InChIInChI=1S/C18H18N4O4/c1-9-10(2-5-16(23)24)8-20-15(9)7-13-12-6-11(21-18(19)26)3-4-14(12)22-17(13)25/h3-4,6-8,20H,2,5H2,1H3,(H,22,25)(H,23,24)(H3,19,21,26)/b13-7-
InChIKeyIYCLDXCYBZSIAQ-QPEQYQDCSA-N
XLogP2.32
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.32
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

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Su5402
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BX-517
CID 11161844
N-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-5-yl]acetamide
CID 11323104
3-Substituted indolin-2-one 9a
CID 5329134
3-Substituted indolin-2-one 9b
CID 5329135
3-Substituted indolin-2-one 11a
CID 5329138
3-Substituted indolin-2-one 11b
CID 5329139
3-Substituted indolin-2-one 11c
CID 5329140
3-Substituted indolin-2-one 11e
CID 5329142
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 11325683) is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(NC(N)=O)cc21.
What is the InChIKey of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is IYCLDXCYBZSIAQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-9-10(2-5-16(23)24)8-20-15(9)7-13-12-6-11(21-18(19)26)3-4-14(12)22-17(13)25/h3-4,6-8,20H,2,5H2,1H3,(H,22,25)(H,23,24)(H3,19,21,26)/b13-7-.
What are the key properties of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 354.37 g/mol, XLogP of 2.32, 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]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 11325683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).