3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid

C19H16N2O5 — CID 151503394

IUPAC3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)c2c(C)c(C(=O)O)c3ccccn23)ccc1N
InChIInChI=1S/C19H16N2O5/c1-10-15(18(23)24)14-5-3-4-8-21(14)16(10)17(22)11-6-7-13(20)12(9-11)19(25)26-2/h3-9H,20H2,1-2H3,(H,23,24)
InChIKeyPQXDALUJHNPVDW-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.55
Rot. Bonds4

About 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid

3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid (PubChem CID 151503394) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
PubChem CID151503394
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)c2c(C)c(C(=O)O)c3ccccn23)ccc1N
InChIInChI=1S/C19H16N2O5/c1-10-15(18(23)24)14-5-3-4-8-21(14)16(10)17(22)11-6-7-13(20)12(9-11)19(25)26-2/h3-9H,20H2,1-2H3,(H,23,24)
InChIKeyPQXDALUJHNPVDW-UHFFFAOYSA-N
XLogP2.55
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
CID 66653263
methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
CID 66653176
2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid
CID 11785380
2-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-1-carbonyl]benzoic acid
CID 24738804
2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261268
2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261266
methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
CID 69122341
methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate
CID 159888081
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
CID 168603275
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
CID 168633349
3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid
CID 174680935

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid?
The IUPAC name of 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid (CID 151503394) is 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid.
What is the SMILES notation for 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid?
The canonical SMILES for 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid is COC(=O)c1cc(C(=O)c2c(C)c(C(=O)O)c3ccccn23)ccc1N.
What is the InChIKey of 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid?
The InChIKey is PQXDALUJHNPVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-10-15(18(23)24)14-5-3-4-8-21(14)16(10)17(22)11-6-7-13(20)12(9-11)19(25)26-2/h3-9H,20H2,1-2H3,(H,23,24).
What are the key properties of 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid?
3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid is sourced from PubChem (CID 151503394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).