3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid

C17H19NO4S — CID 67774437

IUPAC3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid
SMILESCSc1ccc2c(c1)N(C(CC1CCCC1)C(=O)O)C(=O)C2=O
InChIInChI=1S/C17H19NO4S/c1-23-11-6-7-12-13(9-11)18(16(20)15(12)19)14(17(21)22)8-10-4-2-3-5-10/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,22)
InChIKeyHNMQCQXAISVKJV-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.97
Rot. Bonds5

About 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid

3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid (PubChem CID 67774437) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid
PubChem CID67774437
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid
SMILESCSc1ccc2c(c1)N(C(CC1CCCC1)C(=O)O)C(=O)C2=O
InChIInChI=1S/C17H19NO4S/c1-23-11-6-7-12-13(9-11)18(16(20)15(12)19)14(17(21)22)8-10-4-2-3-5-10/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,22)
InChIKeyHNMQCQXAISVKJV-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid?
The IUPAC name of 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid (CID 67774437) is 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid.
What is the SMILES notation for 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid?
The canonical SMILES for 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid is CSc1ccc2c(c1)N(C(CC1CCCC1)C(=O)O)C(=O)C2=O.
What is the InChIKey of 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid?
The InChIKey is HNMQCQXAISVKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-23-11-6-7-12-13(9-11)18(16(20)15(12)19)14(17(21)22)8-10-4-2-3-5-10/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,22).
What are the key properties of 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid?
3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(6-methylsulfanyl-2,3-dioxoindol-1-yl)propanoic acid is sourced from PubChem (CID 67774437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).