benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate

C22H19NO3 — CID 135019651

IUPACbenzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate
SMILESCC(=O)N1c2cccc3cccc(c23)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C22H19NO3/c1-15(24)23-19-12-6-10-17-9-5-11-18(22(17)19)20(23)13-21(25)26-14-16-7-3-2-4-8-16/h2-12,20H,13-14H2,1H3
InChIKeySSAUUSKTRBFXJM-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.38
Rot. Bonds4

About benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate

benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate (PubChem CID 135019651) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate
PubChem CID135019651
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Namebenzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate
SMILESCC(=O)N1c2cccc3cccc(c23)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C22H19NO3/c1-15(24)23-19-12-6-10-17-9-5-11-18(22(17)19)20(23)13-21(25)26-14-16-7-3-2-4-8-16/h2-12,20H,13-14H2,1H3
InChIKeySSAUUSKTRBFXJM-UHFFFAOYSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate 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 benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate?
The IUPAC name of benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate (CID 135019651) is benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate.
What is the SMILES notation for benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate?
The canonical SMILES for benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate is CC(=O)N1c2cccc3cccc(c23)C1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate?
The InChIKey is SSAUUSKTRBFXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15(24)23-19-12-6-10-17-9-5-11-18(22(17)19)20(23)13-21(25)26-14-16-7-3-2-4-8-16/h2-12,20H,13-14H2,1H3.
What are the key properties of benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate?
benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate has a molecular weight of 345.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate is sourced from PubChem (CID 135019651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).