sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate

C17H17ClNNaO6 — CID 44660362

IUPACsodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)cc2ccc(C(=O)[O-])cn12.O.O.O.[Na+]
InChIInChI=1S/C17H12ClNO3.Na.3H2O/c1-10(20)16-15(11-2-5-13(18)6-3-11)8-14-7-4-12(17(21)22)9-19(14)16;;;;/h2-9H,1H3,(H,21,22);;3*1H2/q;+1;;;/p-1
InChIKeyYEKCJCIFFMZMCW-UHFFFAOYSA-M
MW389.77 g/mol
LogP-2.64
Rot. Bonds3

About sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate

sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate (PubChem CID 44660362) has the molecular formula C17H17ClNNaO6 and a molecular weight of 389.77 g/mol. Its IUPAC name is sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate.

Molecular Properties

Compound Namesodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate
PubChem CID44660362
Molecular FormulaC17H17ClNNaO6
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Namesodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)cc2ccc(C(=O)[O-])cn12.O.O.O.[Na+]
InChIInChI=1S/C17H12ClNO3.Na.3H2O/c1-10(20)16-15(11-2-5-13(18)6-3-11)8-14-7-4-12(17(21)22)9-19(14)16;;;;/h2-9H,1H3,(H,21,22);;3*1H2/q;+1;;;/p-1
InChIKeyYEKCJCIFFMZMCW-UHFFFAOYSA-M
XLogP-2.64
TPSA156.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate
CID 44655568
2-(4-bromophenyl)-3-(4-chlorobenzoyl)indolizine-7-carboxylate
CID 45034959
2-(4-chlorophenyl)-3-(hydroxymethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 58043076
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
[2-(4-chlorophenyl)indolizin-3-yl]-(3-methoxyphenyl)methanone
CID 4067347
2-[5-(tert-butylcarbamoyl)-2-methylphenyl]-6-(4-chlorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572950
N,N'-diacetyl-4-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 3820065
sodium 3-benzoyl-2-(4-methoxyphenyl)indolizine-7-carboxylate
CID 23670330
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117
4-(3-chlorophenyl)benzoate
CID 7021697
4-(4-chlorophenyl)benzoyl iodide
CID 90184448
1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58455876

Frequently Asked Questions

What is the IUPAC name of sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate?
The IUPAC name of sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate (CID 44660362) is sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate.
What is the SMILES notation for sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate?
The canonical SMILES for sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate is CC(=O)c1c(-c2ccc(Cl)cc2)cc2ccc(C(=O)[O-])cn12.O.O.O.[Na+].
What is the InChIKey of sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate?
The InChIKey is YEKCJCIFFMZMCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12ClNO3.Na.3H2O/c1-10(20)16-15(11-2-5-13(18)6-3-11)8-14-7-4-12(17(21)22)9-19(14)16;;;;/h2-9H,1H3,(H,21,22);;3*1H2/q;+1;;;/p-1.
What are the key properties of sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate?
sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate has a molecular weight of 389.77 g/mol, XLogP of -2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate is sourced from PubChem (CID 44660362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).