5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione

C15H18BrNO4 — CID 103180458

IUPAC5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione
SMILESCOCCCOCCN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C15H18BrNO4/c1-10-8-11(16)9-12-13(10)17(15(19)14(12)18)4-7-21-6-3-5-20-2/h8-9H,3-7H2,1-2H3
InChIKeyWVIYPUUBDNEFBI-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.34
Rot. Bonds7

About 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione

5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione (PubChem CID 103180458) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione
PubChem CID103180458
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione
SMILESCOCCCOCCN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C15H18BrNO4/c1-10-8-11(16)9-12-13(10)17(15(19)14(12)18)4-7-21-6-3-5-20-2/h8-9H,3-7H2,1-2H3
InChIKeyWVIYPUUBDNEFBI-UHFFFAOYSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61357129
5-bromo-1-butyl-7-methylindole-2,3-dione
CID 7574111
5-bromo-7-methyl-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 61388457
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61355011
1-[3-(2-methoxyethoxy)propyl]-7-methylindole-2,3-dione
CID 103410222
5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione
CID 61388446
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione
CID 106893493
5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
CID 61490449
4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide
CID 63582418
5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione
CID 62023105
7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione
CID 61483091

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione (CID 103180458) is 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione is COCCCOCCN1C(=O)C(=O)c2cc(Br)cc(C)c21.
What is the InChIKey of 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione?
The InChIKey is WVIYPUUBDNEFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-8-11(16)9-12-13(10)17(15(19)14(12)18)4-7-21-6-3-5-20-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione?
5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione has a molecular weight of 356.22 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 103180458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).