sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate

C18H15N2NaO4 — CID 68853159

IUPACsodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
SMILESCOc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12.[Na+]
InChIInChI=1S/C18H16N2O4.Na/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23;/h3-9H,19H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyJFBMSTWZURKQOC-UHFFFAOYSA-M
MW346.32 g/mol
LogP-1.56
Rot. Bonds4

About sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate

sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate (PubChem CID 68853159) has the molecular formula C18H15N2NaO4 and a molecular weight of 346.32 g/mol. Its IUPAC name is sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate.

Molecular Properties

Compound Namesodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
PubChem CID68853159
Molecular FormulaC18H15N2NaO4
Molecular Weight346.32 g/mol
Exact Mass346.09
IUPAC Namesodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
SMILESCOc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12.[Na+]
InChIInChI=1S/C18H16N2O4.Na/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23;/h3-9H,19H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyJFBMSTWZURKQOC-UHFFFAOYSA-M
XLogP-1.56
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The IUPAC name of sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate (CID 68853159) is sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate.
What is the SMILES notation for sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The canonical SMILES for sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate is COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12.[Na+].
What is the InChIKey of sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The InChIKey is JFBMSTWZURKQOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N2O4.Na/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23;/h3-9H,19H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate has a molecular weight of 346.32 g/mol, XLogP of -1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate is sourced from PubChem (CID 68853159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).