sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride

C17H19Cl2N2NaO4 — CID 70098000

IUPACsodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride
SMILESCCOC(=O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CCN(C(=O)O)CC2.[H-].[Na+]
InChIInChI=1S/C17H18Cl2N2O4.Na.H/c1-2-25-16(22)9-21-14-4-6-20(17(23)24)5-3-10(14)11-7-12(18)13(19)8-15(11)21;;/h7-8H,2-6,9H2,1H3,(H,23,24);;/q;+1;-1
InChIKeyZWPAILSOWSZNCE-UHFFFAOYSA-N
MW409.25 g/mol
LogP0.71
Rot. Bonds3

About sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride

sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride (PubChem CID 70098000) has the molecular formula C17H19Cl2N2NaO4 and a molecular weight of 409.25 g/mol. Its IUPAC name is sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride
PubChem CID70098000
Molecular FormulaC17H19Cl2N2NaO4
Molecular Weight409.25 g/mol
Exact Mass408.06
IUPAC Namesodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride
SMILESCCOC(=O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CCN(C(=O)O)CC2.[H-].[Na+]
InChIInChI=1S/C17H18Cl2N2O4.Na.H/c1-2-25-16(22)9-21-14-4-6-20(17(23)24)5-3-10(14)11-7-12(18)13(19)8-15(11)21;;/h7-8H,2-6,9H2,1H3,(H,23,24);;/q;+1;-1
InChIKeyZWPAILSOWSZNCE-UHFFFAOYSA-N
XLogP0.71
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride?
The IUPAC name of sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride (CID 70098000) is sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride.
What is the SMILES notation for sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride?
The canonical SMILES for sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride is CCOC(=O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CCN(C(=O)O)CC2.[H-].[Na+].
What is the InChIKey of sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride?
The InChIKey is ZWPAILSOWSZNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O4.Na.H/c1-2-25-16(22)9-21-14-4-6-20(17(23)24)5-3-10(14)11-7-12(18)13(19)8-15(11)21;;/h7-8H,2-6,9H2,1H3,(H,23,24);;/q;+1;-1.
What are the key properties of sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride?
sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride has a molecular weight of 409.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid;hydride is sourced from PubChem (CID 70098000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).