potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate

C19H21ClKNO7 — CID 70587994

IUPACpotassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
SMILESCOc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[K+]
InChIInChI=1S/C19H16ClNO4.K.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1
InChIKeyHHLLWPNWKLSJGG-UHFFFAOYSA-M
MW449.93 g/mol
LogP-2.88
Rot. Bonds4

About potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate

potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate (PubChem CID 70587994) has the molecular formula C19H21ClKNO7 and a molecular weight of 449.93 g/mol. Its IUPAC name is potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate.

Molecular Properties

Compound Namepotassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
PubChem CID70587994
Molecular FormulaC19H21ClKNO7
Molecular Weight449.93 g/mol
Exact Mass449.06
IUPAC Namepotassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
SMILESCOc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[K+]
InChIInChI=1S/C19H16ClNO4.K.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1
InChIKeyHHLLWPNWKLSJGG-UHFFFAOYSA-M
XLogP-2.88
TPSA165.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
dicopper;tetrakis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(pyridine)
CID 11983167
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate
CID 171342260
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-chlorophenyl)sulfonylacetamide
CID 166450376
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
N-(4-acetamidophenyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 4090966

Frequently Asked Questions

What is the IUPAC name of potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate?
The IUPAC name of potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate (CID 70587994) is potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate.
What is the SMILES notation for potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate?
The canonical SMILES for potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate is COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[K+].
What is the InChIKey of potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate?
The InChIKey is HHLLWPNWKLSJGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClNO4.K.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1.
What are the key properties of potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate?
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate has a molecular weight of 449.93 g/mol, XLogP of -2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate is sourced from PubChem (CID 70587994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).