4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione

C13H11Cl2NO2 — CID 106988651

IUPAC4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
SMILESCC(C)=CCN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C13H11Cl2NO2/c1-7(2)5-6-16-11-9(15)4-3-8(14)10(11)12(17)13(16)18/h3-5H,6H2,1-2H3
InChIKeyHUEBSUUPURFWDM-UHFFFAOYSA-N
MW284.14 g/mol
LogP3.49
Rot. Bonds2

About 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione

4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione (PubChem CID 106988651) has the molecular formula C13H11Cl2NO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione.

Molecular Properties

Compound Name4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
PubChem CID106988651
Molecular FormulaC13H11Cl2NO2
Molecular Weight284.14 g/mol
Exact Mass283.02
IUPAC Name4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
SMILESCC(C)=CCN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C13H11Cl2NO2/c1-7(2)5-6-16-11-9(15)4-3-8(14)10(11)12(17)13(16)18/h3-5H,6H2,1-2H3
InChIKeyHUEBSUUPURFWDM-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid
CID 106988554
ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate
CID 106988580
4,7-dichloro-1-(2-chloroprop-2-enyl)indole-2,3-dione
CID 106988691
methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate
CID 77074373
4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione
CID 106988843
4,7-dichloro-1-hexylindole-2,3-dione
CID 106988640
4,7-dichloro-1-(5-hydroxypentyl)indole-2,3-dione
CID 106988649
4,7-dichloro-1-(cyclopropylmethyl)indole-2,3-dione
CID 106988637
4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 106989741
propan-2-yl 2-(4,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 106988552
2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
CID 106988578
1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione
CID 106988596

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione?
The IUPAC name of 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione (CID 106988651) is 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione.
What is the SMILES notation for 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione?
The canonical SMILES for 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione is CC(C)=CCN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione?
The InChIKey is HUEBSUUPURFWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2/c1-7(2)5-6-16-11-9(15)4-3-8(14)10(11)12(17)13(16)18/h3-5H,6H2,1-2H3.
What are the key properties of 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione?
4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione has a molecular weight of 284.14 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione is sourced from PubChem (CID 106988651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).