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

C22H20ClNO4 — CID 69487460

IUPAC[1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCC(=O)Oc1c(C)n(C(=O)c2cccc(Cl)c2)c2ccc(O)c(C3CCC3)c12
InChIInChI=1S/C22H20ClNO4/c1-12-21(28-13(2)25)20-17(9-10-18(26)19(20)14-5-3-6-14)24(12)22(27)15-7-4-8-16(23)11-15/h4,7-11,14,26H,3,5-6H2,1-2H3
InChIKeyNIDPTHIVHQIUFW-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.19
Rot. Bonds3

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

[1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate (PubChem CID 69487460) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate.

Molecular Properties

Compound Name[1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate
PubChem CID69487460
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name[1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCC(=O)Oc1c(C)n(C(=O)c2cccc(Cl)c2)c2ccc(O)c(C3CCC3)c12
InChIInChI=1S/C22H20ClNO4/c1-12-21(28-13(2)25)20-17(9-10-18(26)19(20)14-5-3-6-14)24(12)22(27)15-7-4-8-16(23)11-15/h4,7-11,14,26H,3,5-6H2,1-2H3
InChIKeyNIDPTHIVHQIUFW-UHFFFAOYSA-N
XLogP5.19
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate?
The IUPAC name of [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate (CID 69487460) is [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate.
What is the SMILES notation for [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate?
The canonical SMILES for [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate is CC(=O)Oc1c(C)n(C(=O)c2cccc(Cl)c2)c2ccc(O)c(C3CCC3)c12.
What is the InChIKey of [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate?
The InChIKey is NIDPTHIVHQIUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-12-21(28-13(2)25)20-17(9-10-18(26)19(20)14-5-3-6-14)24(12)22(27)15-7-4-8-16(23)11-15/h4,7-11,14,26H,3,5-6H2,1-2H3.
What are the key properties of [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate?
[1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate has a molecular weight of 397.86 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorobenzoyl)-4-cyclobutyl-5-hydroxy-2-methylindol-3-yl] acetate is sourced from PubChem (CID 69487460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).