1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate

C22H22ClNO3 — CID 70527719

IUPAC1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate
SMILESCCC(OC(C)=O)n1c(C)c(C(=O)c2ccc(C)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H22ClNO3/c1-5-20(27-15(4)25)24-14(3)21(18-12-17(23)10-11-19(18)24)22(26)16-8-6-13(2)7-9-16/h6-12,20H,5H2,1-4H3
InChIKeyXUMWAJWWXAGCKL-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.61
Rot. Bonds5

About 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate

1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate (PubChem CID 70527719) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate.

Molecular Properties

Compound Name1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate
PubChem CID70527719
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate
SMILESCCC(OC(C)=O)n1c(C)c(C(=O)c2ccc(C)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H22ClNO3/c1-5-20(27-15(4)25)24-14(3)21(18-12-17(23)10-11-19(18)24)22(26)16-8-6-13(2)7-9-16/h6-12,20H,5H2,1-4H3
InChIKeyXUMWAJWWXAGCKL-UHFFFAOYSA-N
XLogP5.61
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate?
The IUPAC name of 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate (CID 70527719) is 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate.
What is the SMILES notation for 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate?
The canonical SMILES for 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate is CCC(OC(C)=O)n1c(C)c(C(=O)c2ccc(C)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate?
The InChIKey is XUMWAJWWXAGCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-5-20(27-15(4)25)24-14(3)21(18-12-17(23)10-11-19(18)24)22(26)16-8-6-13(2)7-9-16/h6-12,20H,5H2,1-4H3.
What are the key properties of 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate?
1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate has a molecular weight of 383.88 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate is sourced from PubChem (CID 70527719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).