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

C22H22ClNO3 — CID 70527718

IUPAC2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate
SMILESCC(=O)OCC(C)n1c(C)c(C(=O)c2ccc(C)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H22ClNO3/c1-13-5-7-17(8-6-13)22(26)21-15(3)24(14(2)12-27-16(4)25)20-10-9-18(23)11-19(20)21/h5-11,14H,12H2,1-4H3
InChIKeyRSQCBWABXPEXFQ-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.27
Rot. Bonds5

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

2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate (PubChem CID 70527718) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate
PubChem CID70527718
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate
SMILESCC(=O)OCC(C)n1c(C)c(C(=O)c2ccc(C)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H22ClNO3/c1-13-5-7-17(8-6-13)22(26)21-15(3)24(14(2)12-27-16(4)25)20-10-9-18(23)11-19(20)21/h5-11,14H,12H2,1-4H3
InChIKeyRSQCBWABXPEXFQ-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate?
The IUPAC name of 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate (CID 70527718) is 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate.
What is the SMILES notation for 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate?
The canonical SMILES for 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate is CC(=O)OCC(C)n1c(C)c(C(=O)c2ccc(C)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate?
The InChIKey is RSQCBWABXPEXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13-5-7-17(8-6-13)22(26)21-15(3)24(14(2)12-27-16(4)25)20-10-9-18(23)11-19(20)21/h5-11,14H,12H2,1-4H3.
What are the key properties of 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate?
2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate has a molecular weight of 383.88 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate is sourced from PubChem (CID 70527718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).