(2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate

C18H14ClNO3 — CID 2174517

IUPAC(2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate
SMILESCC(=O)c1c(OC(=O)c2cccc(Cl)c2)c2ccccc2n1C
InChIInChI=1S/C18H14ClNO3/c1-11(21)16-17(14-8-3-4-9-15(14)20(16)2)23-18(22)12-6-5-7-13(19)10-12/h3-10H,1-2H3
InChIKeyPCOOPLJVSRILDW-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.25
Rot. Bonds3

About (2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate

(2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate (PubChem CID 2174517) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate
PubChem CID2174517
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name(2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate
SMILESCC(=O)c1c(OC(=O)c2cccc(Cl)c2)c2ccccc2n1C
InChIInChI=1S/C18H14ClNO3/c1-11(21)16-17(14-8-3-4-9-15(14)20(16)2)23-18(22)12-6-5-7-13(19)10-12/h3-10H,1-2H3
InChIKeyPCOOPLJVSRILDW-UHFFFAOYSA-N
XLogP4.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.25
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) 3-chlorobenzoate?
The IUPAC name of (2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate (CID 2174517) is (2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate.
What is the SMILES notation for (2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate?
The canonical SMILES for (2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate is CC(=O)c1c(OC(=O)c2cccc(Cl)c2)c2ccccc2n1C.
What is the InChIKey of (2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate?
The InChIKey is PCOOPLJVSRILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-11(21)16-17(14-8-3-4-9-15(14)20(16)2)23-18(22)12-6-5-7-13(19)10-12/h3-10H,1-2H3.
What are the key properties of (2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate?
(2-acetyl-1-methylindol-3-yl) 3-chlorobenzoate has a molecular weight of 327.77 g/mol, XLogP of 4.25, 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) 3-chlorobenzoate is sourced from PubChem (CID 2174517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).