(2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C21H25N2O5S+ — CID 56983549

IUPAC(2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(CC(=O)c1cn(C)c2ccccc12)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C21H24N2O5S/c1-13-7-6-10-23(13,21(27)28)20(26)19(29-14(2)24)11-18(25)16-12-22(3)17-9-5-4-8-15(16)17/h4-5,8-9,12-13,19H,6-7,10-11H2,1-3H3/p+1/t13-,19?,23?/m1/s1
InChIKeyAZRVVGICAYHEGB-KXQLKMDLSA-O
MW417.51 g/mol
LogP3.60
Rot. Bonds5

About (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56983549) has the molecular formula C21H25N2O5S+ and a molecular weight of 417.51 g/mol. Its IUPAC name is (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56983549
Molecular FormulaC21H25N2O5S+
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name(2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(CC(=O)c1cn(C)c2ccccc12)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C21H24N2O5S/c1-13-7-6-10-23(13,21(27)28)20(26)19(29-14(2)24)11-18(25)16-12-22(3)17-9-5-4-8-15(16)17/h4-5,8-9,12-13,19H,6-7,10-11H2,1-3H3/p+1/t13-,19?,23?/m1/s1
InChIKeyAZRVVGICAYHEGB-KXQLKMDLSA-O
XLogP3.60
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56983549) is (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SC(CC(=O)c1cn(C)c2ccccc12)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is AZRVVGICAYHEGB-KXQLKMDLSA-O. The full InChI is InChI=1S/C21H24N2O5S/c1-13-7-6-10-23(13,21(27)28)20(26)19(29-14(2)24)11-18(25)16-12-22(3)17-9-5-4-8-15(16)17/h4-5,8-9,12-13,19H,6-7,10-11H2,1-3H3/p+1/t13-,19?,23?/m1/s1.
What are the key properties of (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56983549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).