sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate

C14H16NNaO6S — CID 23704335

IUPACsodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate
SMILESCCOC(=O)c1c(C)n(C)c2cc(S(=O)(=O)[O-])c(OC)cc12.[Na+]
InChIInChI=1S/C14H17NO6S.Na/c1-5-21-14(16)13-8(2)15(3)10-7-12(22(17,18)19)11(20-4)6-9(10)13;/h6-7H,5H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyUBEVGKGSCKHTAO-UHFFFAOYSA-M
MW349.34 g/mol
LogP-1.42
Rot. Bonds4

About sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate

sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate (PubChem CID 23704335) has the molecular formula C14H16NNaO6S and a molecular weight of 349.34 g/mol. Its IUPAC name is sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate.

Molecular Properties

Compound Namesodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate
PubChem CID23704335
Molecular FormulaC14H16NNaO6S
Molecular Weight349.34 g/mol
Exact Mass349.06
IUPAC Namesodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate
SMILESCCOC(=O)c1c(C)n(C)c2cc(S(=O)(=O)[O-])c(OC)cc12.[Na+]
InChIInChI=1S/C14H17NO6S.Na/c1-5-21-14(16)13-8(2)15(3)10-7-12(22(17,18)19)11(20-4)6-9(10)13;/h6-7H,5H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyUBEVGKGSCKHTAO-UHFFFAOYSA-M
XLogP-1.42
TPSA97.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate?
The IUPAC name of sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate (CID 23704335) is sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate.
What is the SMILES notation for sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate?
The canonical SMILES for sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate is CCOC(=O)c1c(C)n(C)c2cc(S(=O)(=O)[O-])c(OC)cc12.[Na+].
What is the InChIKey of sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate?
The InChIKey is UBEVGKGSCKHTAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO6S.Na/c1-5-21-14(16)13-8(2)15(3)10-7-12(22(17,18)19)11(20-4)6-9(10)13;/h6-7H,5H2,1-4H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate?
sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate has a molecular weight of 349.34 g/mol, XLogP of -1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate is sourced from PubChem (CID 23704335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).