4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide

C14H15BrN2O — CID 32979369

IUPAC4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc(Br)c[nH]1
InChIInChI=1S/C14H15BrN2O/c15-12-9-13(17-10-12)14(18)16-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8H2,(H,16,18)
InChIKeyUSRUIHOHHDKLSV-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.14
Rot. Bonds5

About 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide

4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide (PubChem CID 32979369) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
PubChem CID32979369
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc(Br)c[nH]1
InChIInChI=1S/C14H15BrN2O/c15-12-9-13(17-10-12)14(18)16-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8H2,(H,16,18)
InChIKeyUSRUIHOHHDKLSV-UHFFFAOYSA-N
XLogP3.14
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
N-[3-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-phenylacetamide
CID 33472385
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 59766106
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 81318040
4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide
CID 55139504
4-bromo-N-(3-cyclopropylpropyl)-1H-pyrrole-2-carboxamide
CID 115637079
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
2-amino-4-bromo-N-(3-phenylpropyl)benzamide
CID 79720097
4-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 30124717
N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 51256035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide (CID 32979369) is 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide is O=C(NCCCc1ccccc1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is USRUIHOHHDKLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-12-9-13(17-10-12)14(18)16-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8H2,(H,16,18).
What are the key properties of 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 307.19 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 32979369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).