N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine

C21H15BrN4O — CID 156865205

IUPACN-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine
SMILESBrc1ccc2[nH]cc(Nc3nc4ccc(Oc5ccccc5)cc4[nH]3)c2c1
InChIInChI=1S/C21H15BrN4O/c22-13-6-8-17-16(10-13)20(12-23-17)26-21-24-18-9-7-15(11-19(18)25-21)27-14-4-2-1-3-5-14/h1-12,23H,(H2,24,25,26)
InChIKeyHXXQKBSCEWMRPE-UHFFFAOYSA-N
MW419.28 g/mol
LogP6.34
Rot. Bonds4

About N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine

N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine (PubChem CID 156865205) has the molecular formula C21H15BrN4O and a molecular weight of 419.28 g/mol. Its IUPAC name is N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine
PubChem CID156865205
Molecular FormulaC21H15BrN4O
Molecular Weight419.28 g/mol
Exact Mass418.04
IUPAC NameN-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine
SMILESBrc1ccc2[nH]cc(Nc3nc4ccc(Oc5ccccc5)cc4[nH]3)c2c1
InChIInChI=1S/C21H15BrN4O/c22-13-6-8-17-16(10-13)20(12-23-17)26-21-24-18-9-7-15(11-19(18)25-21)27-14-4-2-1-3-5-14/h1-12,23H,(H2,24,25,26)
InChIKeyHXXQKBSCEWMRPE-UHFFFAOYSA-N
XLogP6.34
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine?
The IUPAC name of N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine (CID 156865205) is N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine?
The canonical SMILES for N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine is Brc1ccc2[nH]cc(Nc3nc4ccc(Oc5ccccc5)cc4[nH]3)c2c1.
What is the InChIKey of N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine?
The InChIKey is HXXQKBSCEWMRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O/c22-13-6-8-17-16(10-13)20(12-23-17)26-21-24-18-9-7-15(11-19(18)25-21)27-14-4-2-1-3-5-14/h1-12,23H,(H2,24,25,26).
What are the key properties of N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine?
N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine has a molecular weight of 419.28 g/mol, XLogP of 6.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1H-indol-3-yl)-6-phenoxy-1H-benzimidazol-2-amine is sourced from PubChem (CID 156865205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).