7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione

C18H16BrNO3 — CID 18802621

IUPAC7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCOc1ccccc1
InChIInChI=1S/C18H16BrNO3/c1-12-10-14-16(15(19)11-12)20(18(22)17(14)21)8-5-9-23-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyRHIBPKYALGAIGN-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.76
Rot. Bonds5

About 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione

7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione (PubChem CID 18802621) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione
PubChem CID18802621
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCOc1ccccc1
InChIInChI=1S/C18H16BrNO3/c1-12-10-14-16(15(19)11-12)20(18(22)17(14)21)8-5-9-23-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyRHIBPKYALGAIGN-UHFFFAOYSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione
CID 18802657
7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione
CID 18802639
7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione
CID 18802651
7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione
CID 18802654
7-methyl-1-[3-(4-methylphenoxy)propyl]indole-2,3-dione
CID 3157311
7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione
CID 18802595
7-bromo-1-(2-methoxyethyl)indole-2,3-dione
CID 60726633
7-bromo-1-pentylindole-2,3-dione
CID 61356330
1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione
CID 18803297
7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione
CID 18803550
5,7-dibromo-1-octylindole-2,3-dione
CID 4730303
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione?
The IUPAC name of 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione (CID 18802621) is 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione is Cc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCOc1ccccc1.
What is the InChIKey of 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione?
The InChIKey is RHIBPKYALGAIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-12-10-14-16(15(19)11-12)20(18(22)17(14)21)8-5-9-23-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3.
What are the key properties of 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione?
7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione has a molecular weight of 374.23 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione is sourced from PubChem (CID 18802621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).