6-bromo-1-(4-methylpentyl)indole-2,3-dione

C14H16BrNO2 — CID 83158009

IUPAC6-bromo-1-(4-methylpentyl)indole-2,3-dione
SMILESCC(C)CCCN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO2/c1-9(2)4-3-7-16-12-8-10(15)5-6-11(12)13(17)14(16)18/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyPYCPPWZZSXXMPV-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.41
Rot. Bonds4

About 6-bromo-1-(4-methylpentyl)indole-2,3-dione

6-bromo-1-(4-methylpentyl)indole-2,3-dione (PubChem CID 83158009) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 6-bromo-1-(4-methylpentyl)indole-2,3-dione.

Molecular Properties

Compound Name6-bromo-1-(4-methylpentyl)indole-2,3-dione
PubChem CID83158009
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name6-bromo-1-(4-methylpentyl)indole-2,3-dione
SMILESCC(C)CCCN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO2/c1-9(2)4-3-7-16-12-8-10(15)5-6-11(12)13(17)14(16)18/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyPYCPPWZZSXXMPV-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-1-(4-methylpentyl)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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-methylpentyl)indole-2,3-dione?
The IUPAC name of 6-bromo-1-(4-methylpentyl)indole-2,3-dione (CID 83158009) is 6-bromo-1-(4-methylpentyl)indole-2,3-dione.
What is the SMILES notation for 6-bromo-1-(4-methylpentyl)indole-2,3-dione?
The canonical SMILES for 6-bromo-1-(4-methylpentyl)indole-2,3-dione is CC(C)CCCN1C(=O)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-(4-methylpentyl)indole-2,3-dione?
The InChIKey is PYCPPWZZSXXMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9(2)4-3-7-16-12-8-10(15)5-6-11(12)13(17)14(16)18/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 6-bromo-1-(4-methylpentyl)indole-2,3-dione?
6-bromo-1-(4-methylpentyl)indole-2,3-dione has a molecular weight of 310.19 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-methylpentyl)indole-2,3-dione is sourced from PubChem (CID 83158009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).