2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid

C22H19N3O4 — CID 3919964

IUPAC2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid
SMILESCc1c(C=C2C(=O)NN(c3ccccc3)C2=O)c2ccccc2n1C(C)C(=O)O
InChIInChI=1S/C22H19N3O4/c1-13-17(16-10-6-7-11-19(16)24(13)14(2)22(28)29)12-18-20(26)23-25(21(18)27)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,23,26)(H,28,29)
InChIKeyJKGCNWVUFLRCKO-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.06
Rot. Bonds4

About 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid

2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid (PubChem CID 3919964) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid
PubChem CID3919964
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid
SMILESCc1c(C=C2C(=O)NN(c3ccccc3)C2=O)c2ccccc2n1C(C)C(=O)O
InChIInChI=1S/C22H19N3O4/c1-13-17(16-10-6-7-11-19(16)24(13)14(2)22(28)29)12-18-20(26)23-25(21(18)27)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,23,26)(H,28,29)
InChIKeyJKGCNWVUFLRCKO-UHFFFAOYSA-N
XLogP3.06
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid?
The IUPAC name of 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid (CID 3919964) is 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid is Cc1c(C=C2C(=O)NN(c3ccccc3)C2=O)c2ccccc2n1C(C)C(=O)O.
What is the InChIKey of 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid?
The InChIKey is JKGCNWVUFLRCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-13-17(16-10-6-7-11-19(16)24(13)14(2)22(28)29)12-18-20(26)23-25(21(18)27)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,23,26)(H,28,29).
What are the key properties of 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid?
2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid has a molecular weight of 389.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methylindol-1-yl]propanoic acid is sourced from PubChem (CID 3919964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).