1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione

C20H21NO3 — CID 4275201

IUPAC1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione
SMILESCCCCOc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)cc1
InChIInChI=1S/C20H21NO3/c1-3-4-11-24-16-8-6-15(7-9-16)13-21-18-10-5-14(2)12-17(18)19(22)20(21)23/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyCGUXYYCVEWHBHS-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.90
Rot. Bonds6

About 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione

1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione (PubChem CID 4275201) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione
PubChem CID4275201
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione
SMILESCCCCOc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)cc1
InChIInChI=1S/C20H21NO3/c1-3-4-11-24-16-8-6-15(7-9-16)13-21-18-10-5-14(2)12-17(18)19(22)20(21)23/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyCGUXYYCVEWHBHS-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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

5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 9191121
1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione
CID 18802407
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione
CID 106864247
5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 18807601
1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177837
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212376
7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 4285273
1-[(3,5-dimethylphenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372231
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106
1-(3-aminopropyl)-5-methylindole-2,3-dione
CID 84622797

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione (CID 4275201) is 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione is CCCCOc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione?
The InChIKey is CGUXYYCVEWHBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-4-11-24-16-8-6-15(7-9-16)13-21-18-10-5-14(2)12-17(18)19(22)20(21)23/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione?
1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione has a molecular weight of 323.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 4275201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).