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

C18H18N2O3 — CID 5329134

IUPAC3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIInChI=1S/C18H18N2O3/c1-10-4-3-5-14-17(10)13(18(23)20-14)8-15-12(6-7-16(21)22)11(2)9-19-15/h3-5,8-9,19H,6-7H2,1-2H3,(H,20,23)(H,21,22)/b13-8-
InChIKeyWFEYKXAXXWJCGD-JYRVWZFOSA-N
MW310.35 g/mol
LogP3.14
Rot. Bonds4

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

3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329134) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329134
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIInChI=1S/C18H18N2O3/c1-10-4-3-5-14-17(10)13(18(23)20-14)8-15-12(6-7-16(21)22)11(2)9-19-15/h3-5,8-9,19H,6-7H2,1-2H3,(H,20,23)(H,21,22)/b13-8-
InChIKeyWFEYKXAXXWJCGD-JYRVWZFOSA-N
XLogP3.14
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 5329134) is 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O.
What is the InChIKey of 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is WFEYKXAXXWJCGD-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-10-4-3-5-14-17(10)13(18(23)20-14)8-15-12(6-7-16(21)22)11(2)9-19-15/h3-5,8-9,19H,6-7H2,1-2H3,(H,20,23)(H,21,22)/b13-8-.
What are the key properties of 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[(Z)-(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).