1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid

C20H19NO7S — CID 67650283

IUPAC1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)Cc2cc(CC(C)=O)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO7S/c1-13(22)10-14-8-9-17-15(11-14)12-20(18(23)24,19(25)28-2)21(17)29(26,27)16-6-4-3-5-7-16/h3-9,11H,10,12H2,1-2H3,(H,23,24)
InChIKeyMXJQANYPPWELIX-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.57
Rot. Bonds6

About 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid

1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid (PubChem CID 67650283) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid
PubChem CID67650283
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)Cc2cc(CC(C)=O)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO7S/c1-13(22)10-14-8-9-17-15(11-14)12-20(18(23)24,19(25)28-2)21(17)29(26,27)16-6-4-3-5-7-16/h3-9,11H,10,12H2,1-2H3,(H,23,24)
InChIKeyMXJQANYPPWELIX-UHFFFAOYSA-N
XLogP1.57
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid (CID 67650283) is 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid is COC(=O)C1(C(=O)O)Cc2cc(CC(C)=O)ccc2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid?
The InChIKey is MXJQANYPPWELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-13(22)10-14-8-9-17-15(11-14)12-20(18(23)24,19(25)28-2)21(17)29(26,27)16-6-4-3-5-7-16/h3-9,11H,10,12H2,1-2H3,(H,23,24).
What are the key properties of 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid?
1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid is sourced from PubChem (CID 67650283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).