(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate

C27H23NO5 — CID 1353855

IUPAC(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C27H23NO5/c1-17-26(18(2)29)23-15-21(13-14-24(23)28(17)16-20-9-5-4-6-10-20)33-27(31)22-11-7-8-12-25(22)32-19(3)30/h4-15H,16H2,1-3H3
InChIKeyKNCJJOZBUVDEBU-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.35
Rot. Bonds6

About (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate

(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate (PubChem CID 1353855) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate.

Molecular Properties

Compound Name(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate
PubChem CID1353855
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C27H23NO5/c1-17-26(18(2)29)23-15-21(13-14-24(23)28(17)16-20-9-5-4-6-10-20)33-27(31)22-11-7-8-12-25(22)32-19(3)30/h4-15H,16H2,1-3H3
InChIKeyKNCJJOZBUVDEBU-UHFFFAOYSA-N
XLogP5.35
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate?
The IUPAC name of (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate (CID 1353855) is (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate.
What is the SMILES notation for (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate?
The canonical SMILES for (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate?
The InChIKey is KNCJJOZBUVDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-17-26(18(2)29)23-15-21(13-14-24(23)28(17)16-20-9-5-4-6-10-20)33-27(31)22-11-7-8-12-25(22)32-19(3)30/h4-15H,16H2,1-3H3.
What are the key properties of (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate?
(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate has a molecular weight of 441.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate is sourced from PubChem (CID 1353855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).