N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide

C15H15BrN4O — CID 51256035

IUPACN-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCn1cnc2ccccc21)c1cc(Br)c[nH]1
InChIInChI=1S/C15H15BrN4O/c16-11-8-13(18-9-11)15(21)17-6-3-7-20-10-19-12-4-1-2-5-14(12)20/h1-2,4-5,8-10,18H,3,6-7H2,(H,17,21)
InChIKeyBJWJDAABLKXNGJ-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.95
Rot. Bonds5

About N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 51256035) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID51256035
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCn1cnc2ccccc21)c1cc(Br)c[nH]1
InChIInChI=1S/C15H15BrN4O/c16-11-8-13(18-9-11)15(21)17-6-3-7-20-10-19-12-4-1-2-5-14(12)20/h1-2,4-5,8-10,18H,3,6-7H2,(H,17,21)
InChIKeyBJWJDAABLKXNGJ-UHFFFAOYSA-N
XLogP2.95
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
CID 40718918
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 32979369
N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
CID 51221971
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[3-(benzimidazol-1-yl)propyl]-4-ethoxybenzamide
CID 17499528
(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
4-(acetamidomethyl)-N-[3-(benzimidazol-1-yl)propyl]benzamide
CID 17486518
N-[3-(benzimidazol-1-yl)propyl]-3-(methoxymethyl)benzamide
CID 51222006
N-[3-(benzimidazol-1-yl)propyl]-5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 91949588
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 51256035) is N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide is O=C(NCCCn1cnc2ccccc21)c1cc(Br)c[nH]1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is BJWJDAABLKXNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c16-11-8-13(18-9-11)15(21)17-6-3-7-20-10-19-12-4-1-2-5-14(12)20/h1-2,4-5,8-10,18H,3,6-7H2,(H,17,21).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 347.22 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 51256035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).