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

C22H22ClNO4 — CID 69485119

IUPAC[4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCCCCc1c(O)ccc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4/c1-4-5-6-17-19(26)12-11-18-20(17)21(28-14(3)25)13(2)24(18)22(27)15-7-9-16(23)10-8-15/h7-12,26H,4-6H2,1-3H3
InChIKeyMWKAUKUKDCQHRL-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.27
Rot. Bonds5

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

[4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate (PubChem CID 69485119) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate.

Molecular Properties

Compound Name[4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate
PubChem CID69485119
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name[4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCCCCc1c(O)ccc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4/c1-4-5-6-17-19(26)12-11-18-20(17)21(28-14(3)25)13(2)24(18)22(27)15-7-9-16(23)10-8-15/h7-12,26H,4-6H2,1-3H3
InChIKeyMWKAUKUKDCQHRL-UHFFFAOYSA-N
XLogP5.27
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate?
The IUPAC name of [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate (CID 69485119) is [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate.
What is the SMILES notation for [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate?
The canonical SMILES for [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate is CCCCc1c(O)ccc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate?
The InChIKey is MWKAUKUKDCQHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-4-5-6-17-19(26)12-11-18-20(17)21(28-14(3)25)13(2)24(18)22(27)15-7-9-16(23)10-8-15/h7-12,26H,4-6H2,1-3H3.
What are the key properties of [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate?
[4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate has a molecular weight of 399.87 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate is sourced from PubChem (CID 69485119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).