propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate

C13H12ClNO3 — CID 10333108

IUPACpropan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESCC(C)OC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C13H12ClNO3/c1-7(2)18-13(17)12(16)10-6-15-11-4-3-8(14)5-9(10)11/h3-7,15H,1-2H3
InChIKeyYXSUXUYXNSUQOW-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.96
Rot. Bonds3

About propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate

propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 10333108) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
PubChem CID10333108
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Namepropan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESCC(C)OC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C13H12ClNO3/c1-7(2)18-13(17)12(16)10-6-15-11-4-3-8(14)5-9(10)11/h3-7,15H,1-2H3
InChIKeyYXSUXUYXNSUQOW-UHFFFAOYSA-N
XLogP2.96
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-propan-2-yl-1H-indole-3-carboxamide
CID 69197000
CID 162765558
CID 162765558
(2R)-1-(5-chloro-1H-indol-3-yl)-2-(methylamino)propan-1-one
CID 169025511
propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 76851313
(5-chloro-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 59430906
2-(5-chloro-1H-indol-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
CID 113208212
1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one
CID 166554148
2-(5-chloro-1H-indol-3-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 113208305
(5-chloro-1H-indol-3-yl)-(2,4,6-trimethylphenyl)methanone
CID 63878016
5-chloro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-carboxamide
CID 113205929
(5-chloro-1H-indol-3-yl)-(2-methylsulfanylphenyl)methanone
CID 79215184
5-chloro-1H-indole-3-carbonyl azide
CID 156566059

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate (CID 10333108) is propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate is CC(C)OC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is YXSUXUYXNSUQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-7(2)18-13(17)12(16)10-6-15-11-4-3-8(14)5-9(10)11/h3-7,15H,1-2H3.
What are the key properties of propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate?
propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 265.70 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 10333108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).