1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione

C14H16BrNO2 — CID 4979925

IUPAC1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione
SMILESCC(C)c1ccc2c(c1)C(=O)C(=O)N2CCCBr
InChIInChI=1S/C14H16BrNO2/c1-9(2)10-4-5-12-11(8-10)13(17)14(18)16(12)7-3-6-15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyDZOBGDYYILVWBL-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.12
Rot. Bonds4

About 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione

1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione (PubChem CID 4979925) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione.

Molecular Properties

Compound Name1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione
PubChem CID4979925
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione
SMILESCC(C)c1ccc2c(c1)C(=O)C(=O)N2CCCBr
InChIInChI=1S/C14H16BrNO2/c1-9(2)10-4-5-12-11(8-10)13(17)14(18)16(12)7-3-6-15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyDZOBGDYYILVWBL-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetylisatin
CID 11321
1-Methylisatin
CID 16358
5-Methylisatin
CID 11840
5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 38296
1-Benzylisatin
CID 264734
1-((4-bromophenyl)methyl)-2,3-dihydro-1H-indole-2,3-dione
CID 3008304
1-hexadecyl-1H-indole-2,3-dione
CID 3772674
5-Phenylisatin
CID 14810157
Indole-2,3-dione, 1-(hydroxymethyl)-
CID 39834
5-Bromo-1-methylisatin
CID 16357
1-Methyl-2,3-dioxo-2,3-dihydro-1H-indole-5-carbonitrile
CID 515953
1-Phenethylindoline-2,3-dione
CID 1894707

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione?
The IUPAC name of 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione (CID 4979925) is 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione.
What is the SMILES notation for 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione?
The canonical SMILES for 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione is CC(C)c1ccc2c(c1)C(=O)C(=O)N2CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione?
The InChIKey is DZOBGDYYILVWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9(2)10-4-5-12-11(8-10)13(17)14(18)16(12)7-3-6-15/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione?
1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione has a molecular weight of 310.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione is sourced from PubChem (CID 4979925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).