1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione

C23H27NO3 — CID 18803297

IUPAC1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione
SMILESCc1cccc2c1N(CCCCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O
InChIInChI=1S/C23H27NO3/c1-16-8-7-9-19-20(16)24(22(26)21(19)25)14-5-6-15-27-18-12-10-17(11-13-18)23(2,3)4/h7-13H,5-6,14-15H2,1-4H3
InChIKeyCBHJBQBKNWPATD-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione

1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione (PubChem CID 18803297) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione
PubChem CID18803297
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione
SMILESCc1cccc2c1N(CCCCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O
InChIInChI=1S/C23H27NO3/c1-16-8-7-9-19-20(16)24(22(26)21(19)25)14-5-6-15-27-18-12-10-17(11-13-18)23(2,3)4/h7-13H,5-6,14-15H2,1-4H3
InChIKeyCBHJBQBKNWPATD-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.68
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-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione?
The IUPAC name of 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione (CID 18803297) is 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione?
The canonical SMILES for 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione is Cc1cccc2c1N(CCCCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O.
What is the InChIKey of 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione?
The InChIKey is CBHJBQBKNWPATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16-8-7-9-19-20(16)24(22(26)21(19)25)14-5-6-15-27-18-12-10-17(11-13-18)23(2,3)4/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione?
1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione has a molecular weight of 365.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 18803297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).