methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid

C18H25N3O8S — CID 19735999

IUPACmethyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid
SMILESCNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)cn2C(=O)OC.O=C(O)C(=O)O
InChIInChI=1S/C16H23N3O4S.C2H2O4/c1-17-24(21,22)11-12-5-6-15-14(9-12)13(7-8-18(2)3)10-19(15)16(20)23-4;3-1(4)2(5)6/h5-6,9-10,17H,7-8,11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOYUYVVCDWTXSBY-UHFFFAOYSA-N
MW443.48 g/mol
LogP0.56
Rot. Bonds6

About methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid

methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid (PubChem CID 19735999) has the molecular formula C18H25N3O8S and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid
PubChem CID19735999
Molecular FormulaC18H25N3O8S
Molecular Weight443.48 g/mol
Exact Mass443.14
IUPAC Namemethyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid
SMILESCNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)cn2C(=O)OC.O=C(O)C(=O)O
InChIInChI=1S/C16H23N3O4S.C2H2O4/c1-17-24(21,22)11-12-5-6-15-14(9-12)13(7-8-18(2)3)10-19(15)16(20)23-4;3-1(4)2(5)6/h5-6,9-10,17H,7-8,11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOYUYVVCDWTXSBY-UHFFFAOYSA-N
XLogP0.56
TPSA155.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid?
The IUPAC name of methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid (CID 19735999) is methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid.
What is the SMILES notation for methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid?
The canonical SMILES for methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid is CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)cn2C(=O)OC.O=C(O)C(=O)O.
What is the InChIKey of methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid?
The InChIKey is OYUYVVCDWTXSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S.C2H2O4/c1-17-24(21,22)11-12-5-6-15-14(9-12)13(7-8-18(2)3)10-19(15)16(20)23-4;3-1(4)2(5)6/h5-6,9-10,17H,7-8,11H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid?
methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid has a molecular weight of 443.48 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)indole-1-carboxylate;oxalic acid is sourced from PubChem (CID 19735999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).