1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione

C12H10BrCl2NO2 — CID 106988596

IUPAC1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione
SMILESO=C1C(=O)N(CCCCBr)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C12H10BrCl2NO2/c13-5-1-2-6-16-10-8(15)4-3-7(14)9(10)11(17)12(16)18/h3-4H,1-2,5-6H2
InChIKeyAPSJAZNPPBTPHV-UHFFFAOYSA-N
MW351.03 g/mol
LogP3.70
Rot. Bonds4

About 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione

1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione (PubChem CID 106988596) has the molecular formula C12H10BrCl2NO2 and a molecular weight of 351.03 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione.

Molecular Properties

Compound Name1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione
PubChem CID106988596
Molecular FormulaC12H10BrCl2NO2
Molecular Weight351.03 g/mol
Exact Mass348.93
IUPAC Name1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione
SMILESO=C1C(=O)N(CCCCBr)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C12H10BrCl2NO2/c13-5-1-2-6-16-10-8(15)4-3-7(14)9(10)11(17)12(16)18/h3-4H,1-2,5-6H2
InChIKeyAPSJAZNPPBTPHV-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.03
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(2-methylsulfonylethyl)indole-2,3-dione
CID 106988843
2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
CID 106988578
1-butyl-4-chloro-7-fluoroindole-2,3-dione
CID 61358887
4,7-dichloro-1-(cyclopropylmethyl)indole-2,3-dione
CID 106988637
4,7-dichloro-1-(2-chloroprop-2-enyl)indole-2,3-dione
CID 106988691
4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
CID 106988651
(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid
CID 106988554
propan-2-yl 2-(4,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 106988552
2-(4,7-dichloro-2,3-dioxoindol-1-yl)-N-(2-methylpropyl)acetamide
CID 106988780
4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 106989741

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione?
The IUPAC name of 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione (CID 106988596) is 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione.
What is the SMILES notation for 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione?
The canonical SMILES for 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione is O=C1C(=O)N(CCCCBr)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione?
The InChIKey is APSJAZNPPBTPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2NO2/c13-5-1-2-6-16-10-8(15)4-3-7(14)9(10)11(17)12(16)18/h3-4H,1-2,5-6H2.
What are the key properties of 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione?
1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione has a molecular weight of 351.03 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione is sourced from PubChem (CID 106988596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).