(2-acetyl-1-methylindol-3-yl) 4-methylbenzoate

C19H17NO3 — CID 895510

IUPAC(2-acetyl-1-methylindol-3-yl) 4-methylbenzoate
SMILESCC(=O)c1c(OC(=O)c2ccc(C)cc2)c2ccccc2n1C
InChIInChI=1S/C19H17NO3/c1-12-8-10-14(11-9-12)19(22)23-18-15-6-4-5-7-16(15)20(3)17(18)13(2)21/h4-11H,1-3H3
InChIKeyUJZAISBWBNWFFA-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.91
Rot. Bonds3

About (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate

(2-acetyl-1-methylindol-3-yl) 4-methylbenzoate (PubChem CID 895510) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(2-acetyl-1-methylindol-3-yl) 4-methylbenzoate
PubChem CID895510
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(2-acetyl-1-methylindol-3-yl) 4-methylbenzoate
SMILESCC(=O)c1c(OC(=O)c2ccc(C)cc2)c2ccccc2n1C
InChIInChI=1S/C19H17NO3/c1-12-8-10-14(11-9-12)19(22)23-18-15-6-4-5-7-16(15)20(3)17(18)13(2)21/h4-11H,1-3H3
InChIKeyUJZAISBWBNWFFA-UHFFFAOYSA-N
XLogP3.91
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate?
The IUPAC name of (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate (CID 895510) is (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate.
What is the SMILES notation for (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate?
The canonical SMILES for (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate is CC(=O)c1c(OC(=O)c2ccc(C)cc2)c2ccccc2n1C.
What is the InChIKey of (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate?
The InChIKey is UJZAISBWBNWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-8-10-14(11-9-12)19(22)23-18-15-6-4-5-7-16(15)20(3)17(18)13(2)21/h4-11H,1-3H3.
What are the key properties of (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate?
(2-acetyl-1-methylindol-3-yl) 4-methylbenzoate has a molecular weight of 307.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-1-methylindol-3-yl) 4-methylbenzoate is sourced from PubChem (CID 895510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).