ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate

C26H28BrNO3 — CID 58838267

IUPACethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCC2CCCC2)c1
InChIInChI=1S/C26H28BrNO3/c1-3-30-26(29)20-9-6-10-22(15-20)28-18(2)11-13-24(28)23-16-21(27)12-14-25(23)31-17-19-7-4-5-8-19/h6,9-16,19H,3-5,7-8,17H2,1-2H3
InChIKeyDLQQPZSXSMPPTO-UHFFFAOYSA-N
MW482.42 g/mol
LogP6.96
Rot. Bonds7

About ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate

ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 58838267) has the molecular formula C26H28BrNO3 and a molecular weight of 482.42 g/mol. Its IUPAC name is ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID58838267
Molecular FormulaC26H28BrNO3
Molecular Weight482.42 g/mol
Exact Mass481.13
IUPAC Nameethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCC2CCCC2)c1
InChIInChI=1S/C26H28BrNO3/c1-3-30-26(29)20-9-6-10-22(15-20)28-18(2)11-13-24(28)23-16-21(27)12-14-25(23)31-17-19-7-4-5-8-19/h6,9-16,19H,3-5,7-8,17H2,1-2H3
InChIKeyDLQQPZSXSMPPTO-UHFFFAOYSA-N
XLogP6.96
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate 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 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate (CID 58838267) is ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCC2CCCC2)c1.
What is the InChIKey of ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate?
The InChIKey is DLQQPZSXSMPPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO3/c1-3-30-26(29)20-9-6-10-22(15-20)28-18(2)11-13-24(28)23-16-21(27)12-14-25(23)31-17-19-7-4-5-8-19/h6,9-16,19H,3-5,7-8,17H2,1-2H3.
What are the key properties of ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate?
ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 482.42 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 58838267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).