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

C19H20N2O3 — CID 69032764

IUPAC3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1cccc2c1C(=Cc1[nH]c(C)c(CCC(=O)O)c1C)C(=O)N2
InChIInChI=1S/C19H20N2O3/c1-10-5-4-6-15-18(10)14(19(24)21-15)9-16-11(2)13(12(3)20-16)7-8-17(22)23/h4-6,9,20H,7-8H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyHTJNLVJFTCEGCR-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.45
Rot. Bonds4

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

3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 69032764) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID69032764
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1cccc2c1C(=Cc1[nH]c(C)c(CCC(=O)O)c1C)C(=O)N2
InChIInChI=1S/C19H20N2O3/c1-10-5-4-6-15-18(10)14(19(24)21-15)9-16-11(2)13(12(3)20-16)7-8-17(22)23/h4-6,9,20H,7-8H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyHTJNLVJFTCEGCR-UHFFFAOYSA-N
XLogP3.45
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.45
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-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 69032764) is 3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1cccc2c1C(=Cc1[nH]c(C)c(CCC(=O)O)c1C)C(=O)N2.
What is the InChIKey of 3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is HTJNLVJFTCEGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-10-5-4-6-15-18(10)14(19(24)21-15)9-16-11(2)13(12(3)20-16)7-8-17(22)23/h4-6,9,20H,7-8H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 69032764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).