sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate

C20H16ClN2NaO4 — CID 67727271

IUPACsodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate
SMILESCc1c(CC(N)=O)c2c(C(=O)C(=O)[O-])cccc2n1Cc1cccc(Cl)c1.[Na+]
InChIInChI=1S/C20H17ClN2O4.Na/c1-11-15(9-17(22)24)18-14(19(25)20(26)27)6-3-7-16(18)23(11)10-12-4-2-5-13(21)8-12;/h2-8H,9-10H2,1H3,(H2,22,24)(H,26,27);/q;+1/p-1
InChIKeyZAUYWKCGNUYLJH-UHFFFAOYSA-M
MW406.80 g/mol
LogP-1.38
Rot. Bonds6

About sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate

sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate (PubChem CID 67727271) has the molecular formula C20H16ClN2NaO4 and a molecular weight of 406.80 g/mol. Its IUPAC name is sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate
PubChem CID67727271
Molecular FormulaC20H16ClN2NaO4
Molecular Weight406.80 g/mol
Exact Mass406.07
IUPAC Namesodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate
SMILESCc1c(CC(N)=O)c2c(C(=O)C(=O)[O-])cccc2n1Cc1cccc(Cl)c1.[Na+]
InChIInChI=1S/C20H17ClN2O4.Na/c1-11-15(9-17(22)24)18-14(19(25)20(26)27)6-3-7-16(18)23(11)10-12-4-2-5-13(21)8-12;/h2-8H,9-10H2,1H3,(H2,22,24)(H,26,27);/q;+1/p-1
InChIKeyZAUYWKCGNUYLJH-UHFFFAOYSA-M
XLogP-1.38
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate?
The IUPAC name of sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate (CID 67727271) is sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate.
What is the SMILES notation for sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate?
The canonical SMILES for sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate is Cc1c(CC(N)=O)c2c(C(=O)C(=O)[O-])cccc2n1Cc1cccc(Cl)c1.[Na+].
What is the InChIKey of sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate?
The InChIKey is ZAUYWKCGNUYLJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClN2O4.Na/c1-11-15(9-17(22)24)18-14(19(25)20(26)27)6-3-7-16(18)23(11)10-12-4-2-5-13(21)8-12;/h2-8H,9-10H2,1H3,(H2,22,24)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate?
sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate has a molecular weight of 406.80 g/mol, XLogP of -1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(2-amino-2-oxoethyl)-1-[(3-chlorophenyl)methyl]-2-methylindol-4-yl]-2-oxoacetate is sourced from PubChem (CID 67727271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).