[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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid
CID 87895876
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684
1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde
CID 91690380
(2R)-2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69485526
ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487419
2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69488553
potassium;[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl] acetate;hydride
CID 173442022
(3-chlorophenyl)-[(3R)-3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]methanone
CID 30863924
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-ethylacetamide;2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-methylacetamide;2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide
CID 87892530
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487598

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).