3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one

C18H13BrN2O — CID 118471134

IUPAC3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one
SMILESO=c1[nH]c(Cc2ccccc2)cc2[nH]c3cc(Br)ccc3c12
InChIInChI=1S/C18H13BrN2O/c19-12-6-7-14-15(9-12)21-16-10-13(20-18(22)17(14)16)8-11-4-2-1-3-5-11/h1-7,9-10,21H,8H2,(H,20,22)
InChIKeyVHIAOHQNDMTBKW-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.36
Rot. Bonds2

About 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one

3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one (PubChem CID 118471134) has the molecular formula C18H13BrN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one.

Molecular Properties

Compound Name3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one
PubChem CID118471134
Molecular FormulaC18H13BrN2O
Molecular Weight353.22 g/mol
Exact Mass352.02
IUPAC Name3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one
SMILESO=c1[nH]c(Cc2ccccc2)cc2[nH]c3cc(Br)ccc3c12
InChIInChI=1S/C18H13BrN2O/c19-12-6-7-14-15(9-12)21-16-10-13(20-18(22)17(14)16)8-11-4-2-1-3-5-11/h1-7,9-10,21H,8H2,(H,20,22)
InChIKeyVHIAOHQNDMTBKW-UHFFFAOYSA-N
XLogP4.36
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one?
The IUPAC name of 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one (CID 118471134) is 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one.
What is the SMILES notation for 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one?
The canonical SMILES for 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one is O=c1[nH]c(Cc2ccccc2)cc2[nH]c3cc(Br)ccc3c12.
What is the InChIKey of 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one?
The InChIKey is VHIAOHQNDMTBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O/c19-12-6-7-14-15(9-12)21-16-10-13(20-18(22)17(14)16)8-11-4-2-1-3-5-11/h1-7,9-10,21H,8H2,(H,20,22).
What are the key properties of 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one?
3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one has a molecular weight of 353.22 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-2,5-dihydropyrido[4,3-b]indol-1-one is sourced from PubChem (CID 118471134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).