[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate

C20H17ClN2O4 — CID 18591711

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate
SMILESCC(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c2ccccn12
InChIInChI=1S/C20H17ClN2O4/c1-12-15(21)6-5-7-16(12)22-19(25)11-27-20(26)14-10-18(13(2)24)23-9-4-3-8-17(14)23/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyRLZNAGOCVYLNHW-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.90
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate (PubChem CID 18591711) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate
PubChem CID18591711
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate
SMILESCC(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c2ccccn12
InChIInChI=1S/C20H17ClN2O4/c1-12-15(21)6-5-7-16(12)22-19(25)11-27-20(26)14-10-18(13(2)24)23-9-4-3-8-17(14)23/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyRLZNAGOCVYLNHW-UHFFFAOYSA-N
XLogP3.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate (CID 18591711) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate is CC(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c2ccccn12.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate?
The InChIKey is RLZNAGOCVYLNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-12-15(21)6-5-7-16(12)22-19(25)11-27-20(26)14-10-18(13(2)24)23-9-4-3-8-17(14)23/h3-10H,11H2,1-2H3,(H,22,25).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate is sourced from PubChem (CID 18591711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).