4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide

C14H21BrN2O — CID 113221337

IUPAC4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCCC1CCCC1
InChIInChI=1S/C14H21BrN2O/c1-17-10-12(15)9-13(17)14(18)16-8-4-7-11-5-2-3-6-11/h9-11H,2-8H2,1H3,(H,16,18)
InChIKeyHLYIEWNGPWXDCY-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.49
Rot. Bonds5

About 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide

4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide (PubChem CID 113221337) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
PubChem CID113221337
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCCC1CCCC1
InChIInChI=1S/C14H21BrN2O/c1-17-10-12(15)9-13(17)14(18)16-8-4-7-11-5-2-3-6-11/h9-11H,2-8H2,1H3,(H,16,18)
InChIKeyHLYIEWNGPWXDCY-UHFFFAOYSA-N
XLogP3.49
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide (CID 113221337) is 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCCCC1CCCC1.
What is the InChIKey of 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is HLYIEWNGPWXDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-17-10-12(15)9-13(17)14(18)16-8-4-7-11-5-2-3-6-11/h9-11H,2-8H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 313.24 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 113221337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).