3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol

C17H12BrN3O — CID 177375103

IUPAC3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol
SMILESCn1c(O)c(/C=c2\ccc3c(c2)N=CN=3)c2c(Br)cccc21
InChIInChI=1S/C17H12BrN3O/c1-21-15-4-2-3-12(18)16(15)11(17(21)22)7-10-5-6-13-14(8-10)20-9-19-13/h2-9,22H,1H3/b10-7+
InChIKeyNKOGLQALRUNRHI-JXMROGBWSA-N
MW354.21 g/mol
LogP2.77
Rot. Bonds1

About 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol

3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol (PubChem CID 177375103) has the molecular formula C17H12BrN3O and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol.

Molecular Properties

Compound Name3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol
PubChem CID177375103
Molecular FormulaC17H12BrN3O
Molecular Weight354.21 g/mol
Exact Mass353.02
IUPAC Name3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol
SMILESCn1c(O)c(/C=c2\ccc3c(c2)N=CN=3)c2c(Br)cccc21
InChIInChI=1S/C17H12BrN3O/c1-21-15-4-2-3-12(18)16(15)11(17(21)22)7-10-5-6-13-14(8-10)20-9-19-13/h2-9,22H,1H3/b10-7+
InChIKeyNKOGLQALRUNRHI-JXMROGBWSA-N
XLogP2.77
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol?
The IUPAC name of 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol (CID 177375103) is 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol.
What is the SMILES notation for 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol?
The canonical SMILES for 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol is Cn1c(O)c(/C=c2\ccc3c(c2)N=CN=3)c2c(Br)cccc21.
What is the InChIKey of 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol?
The InChIKey is NKOGLQALRUNRHI-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12BrN3O/c1-21-15-4-2-3-12(18)16(15)11(17(21)22)7-10-5-6-13-14(8-10)20-9-19-13/h2-9,22H,1H3/b10-7+.
What are the key properties of 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol?
3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol has a molecular weight of 354.21 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-benzimidazol-5-ylidenemethyl]-4-bromo-1-methylindol-2-ol is sourced from PubChem (CID 177375103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).