1-heptyl-5-methoxyindole-2,3-dione

C16H21NO3 — CID 61354808

IUPAC1-heptyl-5-methoxyindole-2,3-dione
SMILESCCCCCCCN1C(=O)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C16H21NO3/c1-3-4-5-6-7-10-17-14-9-8-12(20-2)11-13(14)15(18)16(17)19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyDYYDJOQQWKIXGY-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.19
Rot. Bonds7

About 1-heptyl-5-methoxyindole-2,3-dione

1-heptyl-5-methoxyindole-2,3-dione (PubChem CID 61354808) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-heptyl-5-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-heptyl-5-methoxyindole-2,3-dione
PubChem CID61354808
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-heptyl-5-methoxyindole-2,3-dione
SMILESCCCCCCCN1C(=O)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C16H21NO3/c1-3-4-5-6-7-10-17-14-9-8-12(20-2)11-13(14)15(18)16(17)19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyDYYDJOQQWKIXGY-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-methoxyindole-2,3-dione?
The IUPAC name of 1-heptyl-5-methoxyindole-2,3-dione (CID 61354808) is 1-heptyl-5-methoxyindole-2,3-dione.
What is the SMILES notation for 1-heptyl-5-methoxyindole-2,3-dione?
The canonical SMILES for 1-heptyl-5-methoxyindole-2,3-dione is CCCCCCCN1C(=O)C(=O)c2cc(OC)ccc21.
What is the InChIKey of 1-heptyl-5-methoxyindole-2,3-dione?
The InChIKey is DYYDJOQQWKIXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-5-6-7-10-17-14-9-8-12(20-2)11-13(14)15(18)16(17)19/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 1-heptyl-5-methoxyindole-2,3-dione?
1-heptyl-5-methoxyindole-2,3-dione has a molecular weight of 275.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-methoxyindole-2,3-dione is sourced from PubChem (CID 61354808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).