6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane

C21H20BrNO2 — CID 91061389

IUPAC6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
SMILESCC.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCBr
InChIInChI=1S/C19H14BrNO2.C2H6/c20-10-5-11-21-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(21)23;1-2/h1-4,6-9H,5,10-11H2;1-2H3
InChIKeyDFGSZPXYRVPBTA-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.02
Rot. Bonds3

About 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane

6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane (PubChem CID 91061389) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane.

Molecular Properties

Compound Name6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
PubChem CID91061389
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Name6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
SMILESCC.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCBr
InChIInChI=1S/C19H14BrNO2.C2H6/c20-10-5-11-21-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(21)23;1-2/h1-4,6-9H,5,10-11H2;1-2H3
InChIKeyDFGSZPXYRVPBTA-UHFFFAOYSA-N
XLogP5.02
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 158110774
6-[3-(4-methylpiperazin-1-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 54581116
2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl-methylazanide;vanadium
CID 59799530
3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride
CID 52949231
6-(2-piperazin-1-ylethyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 11291330
6-(cyclopropylmethyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 2826374
6-[(4R)-4,8-diamino-3-oxooctyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 52947984
6-(2-imidazol-1-ylethyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 127252618
6-[(5R)-5,9-diamino-4-oxononyl]indeno[1,2-c]isoquinoline-5,11-dione;dihydrochloride
CID 90664576
6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127252797
6-[2-(1H-imidazol-5-yl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127253238
2-amino-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]acetamide
CID 52946484

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane?
The IUPAC name of 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane (CID 91061389) is 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane.
What is the SMILES notation for 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane?
The canonical SMILES for 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane is CC.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCBr.
What is the InChIKey of 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane?
The InChIKey is DFGSZPXYRVPBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO2.C2H6/c20-10-5-11-21-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(21)23;1-2/h1-4,6-9H,5,10-11H2;1-2H3.
What are the key properties of 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane?
6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane has a molecular weight of 398.30 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane is sourced from PubChem (CID 91061389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).