6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one

C17H13BrN2O — CID 42600400

IUPAC6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one
SMILESCn1ccc2cc(N3Cc4ccc(Br)cc4C3=O)ccc21
InChIInChI=1S/C17H13BrN2O/c1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2-9H,10H2,1H3
InChIKeyQDQMNBBMGZLSHU-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.10
Rot. Bonds1

About 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one

6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one (PubChem CID 42600400) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one
PubChem CID42600400
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one
SMILESCn1ccc2cc(N3Cc4ccc(Br)cc4C3=O)ccc21
InChIInChI=1S/C17H13BrN2O/c1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2-9H,10H2,1H3
InChIKeyQDQMNBBMGZLSHU-UHFFFAOYSA-N
XLogP4.10
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one (CID 42600400) is 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one is Cn1ccc2cc(N3Cc4ccc(Br)cc4C3=O)ccc21.
What is the InChIKey of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The InChIKey is QDQMNBBMGZLSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2-9H,10H2,1H3.
What are the key properties of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one has a molecular weight of 341.21 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 42600400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).