N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine

C20H14BrN5O — CID 156865217

IUPACN-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine
SMILESBrc1cc2c(Nc3nc4ccc(Oc5ccccc5)cc4[nH]3)c[nH]c2cn1
InChIInChI=1S/C20H14BrN5O/c21-19-9-14-17(10-23-19)22-11-18(14)26-20-24-15-7-6-13(8-16(15)25-20)27-12-4-2-1-3-5-12/h1-11,22H,(H2,24,25,26)
InChIKeySXFFSZUBIYXHDL-UHFFFAOYSA-N
MW420.27 g/mol
LogP5.74
Rot. Bonds4

About N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine

N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine (PubChem CID 156865217) has the molecular formula C20H14BrN5O and a molecular weight of 420.27 g/mol. Its IUPAC name is N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine
PubChem CID156865217
Molecular FormulaC20H14BrN5O
Molecular Weight420.27 g/mol
Exact Mass419.04
IUPAC NameN-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine
SMILESBrc1cc2c(Nc3nc4ccc(Oc5ccccc5)cc4[nH]3)c[nH]c2cn1
InChIInChI=1S/C20H14BrN5O/c21-19-9-14-17(10-23-19)22-11-18(14)26-20-24-15-7-6-13(8-16(15)25-20)27-12-4-2-1-3-5-12/h1-11,22H,(H2,24,25,26)
InChIKeySXFFSZUBIYXHDL-UHFFFAOYSA-N
XLogP5.74
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.27
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine
CID 156865205
6-phenoxy-N-(7-pyridin-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)-1H-benzimidazol-2-amine
CID 167428582
7-N,7-N-dimethyl-3-N-(6-phenoxy-1H-benzimidazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-3,7-diamine
CID 167428698
N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine
CID 167428561
N-(5-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-amine
CID 156865262
N-(4-bromo-1H-indol-3-yl)-1H-benzimidazol-2-amine
CID 156865264
6-methoxy-N-(2-methoxyphenyl)-1H-benzimidazol-2-amine
CID 82562560
4-[[2-(2-fluoroanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 21037145
1-[4-[(2-anilino-3H-benzimidazol-5-yl)oxy]-2-pyridinyl]propan-1-one
CID 157132919
N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-chloro-1H-benzimidazol-2-amine
CID 156865294
N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine
CID 167428718
2-[4-[[2-(2-ethylanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]acetamide
CID 22041257

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine?
The IUPAC name of N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine (CID 156865217) is N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine?
The canonical SMILES for N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine is Brc1cc2c(Nc3nc4ccc(Oc5ccccc5)cc4[nH]3)c[nH]c2cn1.
What is the InChIKey of N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine?
The InChIKey is SXFFSZUBIYXHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5O/c21-19-9-14-17(10-23-19)22-11-18(14)26-20-24-15-7-6-13(8-16(15)25-20)27-12-4-2-1-3-5-12/h1-11,22H,(H2,24,25,26).
What are the key properties of N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine?
N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine has a molecular weight of 420.27 g/mol, XLogP of 5.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-6-phenoxy-1H-benzimidazol-2-amine is sourced from PubChem (CID 156865217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).