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

C19H20N2O4 — CID 5329149

IUPAC3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIInChI=1S/C19H20N2O4/c1-10-13(6-7-18(22)23)11(2)20-16(10)9-15-14-5-4-12(25-3)8-17(14)21-19(15)24/h4-5,8-9,20H,6-7H2,1-3H3,(H,21,24)(H,22,23)/b15-9-
InChIKeyIYOHDJYJJGGYFL-DHDCSXOGSA-N
MW340.38 g/mol
LogP3.15
Rot. Bonds5

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

3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329149) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329149
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIInChI=1S/C19H20N2O4/c1-10-13(6-7-18(22)23)11(2)20-16(10)9-15-14-5-4-12(25-3)8-17(14)21-19(15)24/h4-5,8-9,20H,6-7H2,1-3H3,(H,21,24)(H,22,23)/b15-9-
InChIKeyIYOHDJYJJGGYFL-DHDCSXOGSA-N
XLogP3.15
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.15
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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Related Compounds

6-methoxy-1H-indole-2-carboxylic acid
CID 410327
NP603
CID 23625758
3-Substituted indolin-2-one 9c
CID 5329136
3-Substituted indolin-2-one 9d
CID 5329137
3-Substituted indolin-2-one 11d
CID 5329141
3-Substituted indolin-2-one 11f
CID 5329143
3-Substituted indolin-2-one 11g
CID 5329144
3-Substituted indolin-2-one 11h
CID 5329145
3-Substituted indolin-2-one 16g
CID 5329151
3-Substituted indolin-2-one 16h
CID 5329152
3-Substituted indolin-2-one 16i
CID 5329153
Indolin-2-one deriv. 9e
CID 5329167

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 5329149) is 3-[5-[(Z)-(6-methoxy-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)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C.
What is the InChIKey of 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is IYOHDJYJJGGYFL-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-10-13(6-7-18(22)23)11(2)20-16(10)9-15-14-5-4-12(25-3)8-17(14)21-19(15)24/h4-5,8-9,20H,6-7H2,1-3H3,(H,21,24)(H,22,23)/b15-9-.
What are the key properties of 3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.15, 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]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).