6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione

C14H15Br2NO2 — CID 65010965

IUPAC6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione
SMILESCCCC(CBr)CN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C14H15Br2NO2/c1-2-3-9(7-15)8-17-12-6-10(16)4-5-11(12)13(18)14(17)19/h4-6,9H,2-3,7-8H2,1H3
InChIKeyRLMKNJBZTLTSBO-UHFFFAOYSA-N
MW389.09 g/mol
LogP3.79
Rot. Bonds5

About 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione

6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione (PubChem CID 65010965) has the molecular formula C14H15Br2NO2 and a molecular weight of 389.09 g/mol. Its IUPAC name is 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione.

Molecular Properties

Compound Name6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione
PubChem CID65010965
Molecular FormulaC14H15Br2NO2
Molecular Weight389.09 g/mol
Exact Mass386.95
IUPAC Name6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione
SMILESCCCC(CBr)CN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C14H15Br2NO2/c1-2-3-9(7-15)8-17-12-6-10(16)4-5-11(12)13(18)14(17)19/h4-6,9H,2-3,7-8H2,1H3
InChIKeyRLMKNJBZTLTSBO-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.09
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione?
The IUPAC name of 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione (CID 65010965) is 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione.
What is the SMILES notation for 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione?
The canonical SMILES for 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione is CCCC(CBr)CN1C(=O)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione?
The InChIKey is RLMKNJBZTLTSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO2/c1-2-3-9(7-15)8-17-12-6-10(16)4-5-11(12)13(18)14(17)19/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione?
6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione has a molecular weight of 389.09 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione is sourced from PubChem (CID 65010965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).