5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one

C17H16BrNO — CID 43912532

IUPAC5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
SMILESCc1ccccc1CC1C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C17H16BrNO/c1-11-5-3-4-6-12(11)9-15-14-10-13(18)7-8-16(14)19(2)17(15)20/h3-8,10,15H,9H2,1-2H3
InChIKeyPPEQVKDLVZQQBZ-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.06
Rot. Bonds2

About 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one

5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one (PubChem CID 43912532) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
PubChem CID43912532
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
SMILESCc1ccccc1CC1C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C17H16BrNO/c1-11-5-3-4-6-12(11)9-15-14-10-13(18)7-8-16(14)19(2)17(15)20/h3-8,10,15H,9H2,1-2H3
InChIKeyPPEQVKDLVZQQBZ-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one?
The IUPAC name of 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one (CID 43912532) is 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one is Cc1ccccc1CC1C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one?
The InChIKey is PPEQVKDLVZQQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-11-5-3-4-6-12(11)9-15-14-10-13(18)7-8-16(14)19(2)17(15)20/h3-8,10,15H,9H2,1-2H3.
What are the key properties of 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one?
5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one has a molecular weight of 330.23 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one is sourced from PubChem (CID 43912532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).