methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate

C21H22N2O5 — CID 66653176

IUPACmethyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
SMILESCOCCOc1c(C)c(C(=O)c2ccc(N)c(C(=O)OC)c2)n2ccccc12
InChIInChI=1S/C21H22N2O5/c1-13-18(19(24)14-7-8-16(22)15(12-14)21(25)27-3)23-9-5-4-6-17(23)20(13)28-11-10-26-2/h4-9,12H,10-11,22H2,1-3H3
InChIKeyBXCLPBUWAIZHJO-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.87
Rot. Bonds7

About methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate

methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate (PubChem CID 66653176) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
PubChem CID66653176
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
SMILESCOCCOc1c(C)c(C(=O)c2ccc(N)c(C(=O)OC)c2)n2ccccc12
InChIInChI=1S/C21H22N2O5/c1-13-18(19(24)14-7-8-16(22)15(12-14)21(25)27-3)23-9-5-4-6-17(23)20(13)28-11-10-26-2/h4-9,12H,10-11,22H2,1-3H3
InChIKeyBXCLPBUWAIZHJO-UHFFFAOYSA-N
XLogP2.87
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate?
The IUPAC name of methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate (CID 66653176) is methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate is COCCOc1c(C)c(C(=O)c2ccc(N)c(C(=O)OC)c2)n2ccccc12.
What is the InChIKey of methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate?
The InChIKey is BXCLPBUWAIZHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-18(19(24)14-7-8-16(22)15(12-14)21(25)27-3)23-9-5-4-6-17(23)20(13)28-11-10-26-2/h4-9,12H,10-11,22H2,1-3H3.
What are the key properties of methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate?
methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate is sourced from PubChem (CID 66653176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).