ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate

C21H24BrNO3 — CID 91291482

IUPACethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2ccccc2c2ccc(OCCCCCBr)cc21
InChIInChI=1S/C21H24BrNO3/c1-2-25-21(24)15-23-19-9-5-4-8-17(19)18-11-10-16(14-20(18)23)26-13-7-3-6-12-22/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyNXAWTYGDWUYHDQ-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.30
Rot. Bonds9

About ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate

ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate (PubChem CID 91291482) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate
PubChem CID91291482
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Nameethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2ccccc2c2ccc(OCCCCCBr)cc21
InChIInChI=1S/C21H24BrNO3/c1-2-25-21(24)15-23-19-9-5-4-8-17(19)18-11-10-16(14-20(18)23)26-13-7-3-6-12-22/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyNXAWTYGDWUYHDQ-UHFFFAOYSA-N
XLogP5.30
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(5-bromopentoxy)carbazol-9-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 ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate (CID 91291482) is ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate is CCOC(=O)Cn1c2ccccc2c2ccc(OCCCCCBr)cc21.
What is the InChIKey of ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate?
The InChIKey is NXAWTYGDWUYHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-2-25-21(24)15-23-19-9-5-4-8-17(19)18-11-10-16(14-20(18)23)26-13-7-3-6-12-22/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3.
What are the key properties of ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate?
ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate has a molecular weight of 418.33 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate is sourced from PubChem (CID 91291482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).