[1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate

C22H19ClFNO4 — CID 69488285

IUPAC[1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCC(=O)Oc1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)c(C3CCC3)c12
InChIInChI=1S/C22H19ClFNO4/c1-11-21(29-12(2)26)20-17(8-9-18(27)19(20)13-4-3-5-13)25(11)22(28)14-6-7-15(23)16(24)10-14/h6-10,13,27H,3-5H2,1-2H3
InChIKeyCWVNHNJNMIEKSC-UHFFFAOYSA-N
MW415.85 g/mol
LogP5.33
Rot. Bonds3

About [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate

[1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate (PubChem CID 69488285) has the molecular formula C22H19ClFNO4 and a molecular weight of 415.85 g/mol. Its IUPAC name is [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate.

Molecular Properties

Compound Name[1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate
PubChem CID69488285
Molecular FormulaC22H19ClFNO4
Molecular Weight415.85 g/mol
Exact Mass415.10
IUPAC Name[1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCC(=O)Oc1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)c(C3CCC3)c12
InChIInChI=1S/C22H19ClFNO4/c1-11-21(29-12(2)26)20-17(8-9-18(27)19(20)13-4-3-5-13)25(11)22(28)14-6-7-15(23)16(24)10-14/h6-10,13,27H,3-5H2,1-2H3
InChIKeyCWVNHNJNMIEKSC-UHFFFAOYSA-N
XLogP5.33
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Indomethacin
CID 3715
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Indomethacin analog 1
CID 11394647
Indomethacin Ester, 4-Methoxyphenyl-
CID 10766544
4-fluorophenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetate
CID 10813498
9-(4-Chlorobenzoyl)-6-methoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 21548774
3-[1-(4-Chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]propanoic acid
CID 57563344
3-[1-(4-Chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid
CID 71523636
[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-acetic acid pentyl ester
CID 10693792
[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-acetic acid butyl ester
CID 10476854
[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-acetic acid propyl ester
CID 10834794
2-(3-((1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl)methyl)phenoxy)acetic acid
CID 45272171

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate?
The IUPAC name of [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate (CID 69488285) is [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate.
What is the SMILES notation for [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate?
The canonical SMILES for [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate is CC(=O)Oc1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)c(C3CCC3)c12.
What is the InChIKey of [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate?
The InChIKey is CWVNHNJNMIEKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4/c1-11-21(29-12(2)26)20-17(8-9-18(27)19(20)13-4-3-5-13)25(11)22(28)14-6-7-15(23)16(24)10-14/h6-10,13,27H,3-5H2,1-2H3.
What are the key properties of [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate?
[1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate has a molecular weight of 415.85 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-fluorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate is sourced from PubChem (CID 69488285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).