3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C18H18N2O4 — CID 5329141

IUPAC3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIInChI=1S/C18H18N2O4/c1-10-11(3-6-17(21)22)9-19-15(10)8-14-13-5-4-12(24-2)7-16(13)20-18(14)23/h4-5,7-9,19H,3,6H2,1-2H3,(H,20,23)(H,21,22)/b14-8-
InChIKeyFTYXAWPLQFJPBB-ZSOIEALJSA-N
MW326.35 g/mol
LogP2.84
Rot. Bonds5

About 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329141) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329141
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIInChI=1S/C18H18N2O4/c1-10-11(3-6-17(21)22)9-19-15(10)8-14-13-5-4-12(24-2)7-16(13)20-18(14)23/h4-5,7-9,19H,3,6H2,1-2H3,(H,20,23)(H,21,22)/b14-8-
InChIKeyFTYXAWPLQFJPBB-ZSOIEALJSA-N
XLogP2.84
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 5329141) is 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C.
What is the InChIKey of 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is FTYXAWPLQFJPBB-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-10-11(3-6-17(21)22)9-19-15(10)8-14-13-5-4-12(24-2)7-16(13)20-18(14)23/h4-5,7-9,19H,3,6H2,1-2H3,(H,20,23)(H,21,22)/b14-8-.
What are the key properties of 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).