2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide

C16H19BrN4O — CID 11451328

IUPAC2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide
SMILESCC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1Br
InChIInChI=1S/C16H19BrN4O/c1-15(2)10(12(17)16(3,4)21-15)14-19-9-7-5-6-8(13(18)22)11(9)20-14/h5-7,21H,1-4H3,(H2,18,22)(H,19,20)
InChIKeyVRJBEDSEECBGEL-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.93
Rot. Bonds2

About 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide

2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 11451328) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide
PubChem CID11451328
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide
SMILESCC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1Br
InChIInChI=1S/C16H19BrN4O/c1-15(2)10(12(17)16(3,4)21-15)14-19-9-7-5-6-8(13(18)22)11(9)20-14/h5-7,21H,1-4H3,(H2,18,22)(H,19,20)
InChIKeyVRJBEDSEECBGEL-UHFFFAOYSA-N
XLogP2.93
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide (CID 11451328) is 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide is CC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1Br.
What is the InChIKey of 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is VRJBEDSEECBGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-15(2)10(12(17)16(3,4)21-15)14-19-9-7-5-6-8(13(18)22)11(9)20-14/h5-7,21H,1-4H3,(H2,18,22)(H,19,20).
What are the key properties of 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide?
2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 363.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11451328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).