5-(4-phenylbutyl)-1H-indole-2,3-dione

C18H17NO2 — CID 50994176

IUPAC5-(4-phenylbutyl)-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(CCCCc3ccccc3)cc2C1=O
InChIInChI=1S/C18H17NO2/c20-17-15-12-14(10-11-16(15)19-18(17)21)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H,19,20,21)
InChIKeyYDFHXRXYAUFCCX-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.39
Rot. Bonds5

About 5-(4-phenylbutyl)-1H-indole-2,3-dione

5-(4-phenylbutyl)-1H-indole-2,3-dione (PubChem CID 50994176) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(4-phenylbutyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-(4-phenylbutyl)-1H-indole-2,3-dione
PubChem CID50994176
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name5-(4-phenylbutyl)-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(CCCCc3ccccc3)cc2C1=O
InChIInChI=1S/C18H17NO2/c20-17-15-12-14(10-11-16(15)19-18(17)21)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H,19,20,21)
InChIKeyYDFHXRXYAUFCCX-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(4-phenylbutyl)-1H-indole-2,3-dione?
The IUPAC name of 5-(4-phenylbutyl)-1H-indole-2,3-dione (CID 50994176) is 5-(4-phenylbutyl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-(4-phenylbutyl)-1H-indole-2,3-dione?
The canonical SMILES for 5-(4-phenylbutyl)-1H-indole-2,3-dione is O=C1Nc2ccc(CCCCc3ccccc3)cc2C1=O.
What is the InChIKey of 5-(4-phenylbutyl)-1H-indole-2,3-dione?
The InChIKey is YDFHXRXYAUFCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c20-17-15-12-14(10-11-16(15)19-18(17)21)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H,19,20,21).
What are the key properties of 5-(4-phenylbutyl)-1H-indole-2,3-dione?
5-(4-phenylbutyl)-1H-indole-2,3-dione has a molecular weight of 279.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbutyl)-1H-indole-2,3-dione is sourced from PubChem (CID 50994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).