5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione

C18H16ClNO3 — CID 9191121

IUPAC5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
SMILESCCCOc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H16ClNO3/c1-2-9-23-14-6-3-12(4-7-14)11-20-16-8-5-13(19)10-15(16)17(21)18(20)22/h3-8,10H,2,9,11H2,1H3
InChIKeyGJIURWHFRIMTIB-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.86
Rot. Bonds5

About 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione

5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione (PubChem CID 9191121) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
PubChem CID9191121
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
SMILESCCCOc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H16ClNO3/c1-2-9-23-14-6-3-12(4-7-14)11-20-16-8-5-13(19)10-15(16)17(21)18(20)22/h3-8,10H,2,9,11H2,1H3
InChIKeyGJIURWHFRIMTIB-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4275201
5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 18807601
3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580
5-chloro-1-(2-ethylbutyl)indole-2,3-dione
CID 82928521
5-chloro-1-(2-chloroethyl)indole-2,3-dione
CID 12634820
5-chloro-1-[(3-methyl-2-pyridinyl)methyl]indole-2,3-dione
CID 115886887
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106
5-chloro-1-[3-(2,4-dichlorophenoxy)propyl]indole-2,3-dione
CID 9196252
5-(2-methylpropoxy)-1-[(4-phenylphenyl)methyl]indole-2,3-dione
CID 52945621
1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372263
5-chloro-1-(2-fluoroethyl)indole-2,3-dione
CID 80694760

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione (CID 9191121) is 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione is CCCOc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione?
The InChIKey is GJIURWHFRIMTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-2-9-23-14-6-3-12(4-7-14)11-20-16-8-5-13(19)10-15(16)17(21)18(20)22/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione?
5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione has a molecular weight of 329.78 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 9191121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).