7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione

C19H19BrN2O2 — CID 9280015

IUPAC7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione
SMILESCc1ccc(CN(C)CN2C(=O)C(=O)c3cccc(Br)c32)c(C)c1
InChIInChI=1S/C19H19BrN2O2/c1-12-7-8-14(13(2)9-12)10-21(3)11-22-17-15(18(23)19(22)24)5-4-6-16(17)20/h4-9H,10-11H2,1-3H3
InChIKeyPFNVTQBETZWHLY-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.68
Rot. Bonds4

About 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione

7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione (PubChem CID 9280015) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione
PubChem CID9280015
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione
SMILESCc1ccc(CN(C)CN2C(=O)C(=O)c3cccc(Br)c32)c(C)c1
InChIInChI=1S/C19H19BrN2O2/c1-12-7-8-14(13(2)9-12)10-21(3)11-22-17-15(18(23)19(22)24)5-4-6-16(17)20/h4-9H,10-11H2,1-3H3
InChIKeyPFNVTQBETZWHLY-UHFFFAOYSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione?
The IUPAC name of 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione (CID 9280015) is 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione?
The canonical SMILES for 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione is Cc1ccc(CN(C)CN2C(=O)C(=O)c3cccc(Br)c32)c(C)c1.
What is the InChIKey of 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione?
The InChIKey is PFNVTQBETZWHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-12-7-8-14(13(2)9-12)10-21(3)11-22-17-15(18(23)19(22)24)5-4-6-16(17)20/h4-9H,10-11H2,1-3H3.
What are the key properties of 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione?
7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione has a molecular weight of 387.28 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione is sourced from PubChem (CID 9280015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).