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

C18H15N2O4- — CID 71306373

IUPAC2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
SMILESCOc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12
InChIInChI=1S/C18H16N2O4/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)/p-1
InChIKeySNMCWIDCSPHZRD-UHFFFAOYSA-M
MW323.33 g/mol
LogP1.43
Rot. Bonds4

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

2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate (PubChem CID 71306373) has the molecular formula C18H15N2O4- and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate.

Molecular Properties

Compound Name2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
PubChem CID71306373
Molecular FormulaC18H15N2O4-
Molecular Weight323.33 g/mol
Exact Mass323.10
IUPAC Name2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
SMILESCOc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12
InChIInChI=1S/C18H16N2O4/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)/p-1
InChIKeySNMCWIDCSPHZRD-UHFFFAOYSA-M
XLogP1.43
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The IUPAC name of 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate (CID 71306373) is 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate.
What is the SMILES notation for 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The canonical SMILES for 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate is COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12.
What is the InChIKey of 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The InChIKey is SNMCWIDCSPHZRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N2O4/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)/p-1.
What are the key properties of 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate has a molecular weight of 323.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate is sourced from PubChem (CID 71306373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).