1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione

C20H21NO3 — CID 18802266

IUPAC1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione
SMILESCc1cccc(OCCCCN2C(=O)C(=O)c3ccccc32)c1C
InChIInChI=1S/C20H21NO3/c1-14-8-7-11-18(15(14)2)24-13-6-5-12-21-17-10-4-3-9-16(17)19(22)20(21)23/h3-4,7-11H,5-6,12-13H2,1-2H3
InChIKeyWAHWLUVCAQBNOL-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.69
Rot. Bonds6

About 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione

1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione (PubChem CID 18802266) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione
PubChem CID18802266
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione
SMILESCc1cccc(OCCCCN2C(=O)C(=O)c3ccccc32)c1C
InChIInChI=1S/C20H21NO3/c1-14-8-7-11-18(15(14)2)24-13-6-5-12-21-17-10-4-3-9-16(17)19(22)20(21)23/h3-4,7-11H,5-6,12-13H2,1-2H3
InChIKeyWAHWLUVCAQBNOL-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.69
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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Related Compounds

1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione
CID 18802236
7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione
CID 18802651
7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione
CID 18803529
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
1-[2-(2,3-dichlorophenoxy)ethyl]indole-2,3-dione
CID 18802238
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
CID 112828307
1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243575
1-(2-propoxyethyl)indole-2,3-dione
CID 106453634
1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione
CID 94688559
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
1-[3-(ethylamino)propyl]indole-2,3-dione
CID 61387334

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione?
The IUPAC name of 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione (CID 18802266) is 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione.
What is the SMILES notation for 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione?
The canonical SMILES for 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione is Cc1cccc(OCCCCN2C(=O)C(=O)c3ccccc32)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione?
The InChIKey is WAHWLUVCAQBNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-8-7-11-18(15(14)2)24-13-6-5-12-21-17-10-4-3-9-16(17)19(22)20(21)23/h3-4,7-11H,5-6,12-13H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione?
1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione has a molecular weight of 323.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione is sourced from PubChem (CID 18802266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).