4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole

C22H19BrO2 — CID 67039646

IUPAC4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole
SMILESCC1=Cc2c(cc3c(c2Br)OCO3)C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C22H19BrO2/c1-13-8-19-18(11-20-22(21(19)23)25-12-24-20)17(13)7-6-14-9-15-4-2-3-5-16(15)10-14/h2-5,8-9,11,17H,6-7,10,12H2,1H3
InChIKeyVGENNNZZRVDBPE-UHFFFAOYSA-N
MW395.30 g/mol
LogP6.10
Rot. Bonds3

About 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole

4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole (PubChem CID 67039646) has the molecular formula C22H19BrO2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole.

Molecular Properties

Compound Name4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole
PubChem CID67039646
Molecular FormulaC22H19BrO2
Molecular Weight395.30 g/mol
Exact Mass394.06
IUPAC Name4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole
SMILESCC1=Cc2c(cc3c(c2Br)OCO3)C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C22H19BrO2/c1-13-8-19-18(11-20-22(21(19)23)25-12-24-20)17(13)7-6-14-9-15-4-2-3-5-16(15)10-14/h2-5,8-9,11,17H,6-7,10,12H2,1H3
InChIKeyVGENNNZZRVDBPE-UHFFFAOYSA-N
XLogP6.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.30
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole?
The IUPAC name of 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole (CID 67039646) is 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole.
What is the SMILES notation for 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole?
The canonical SMILES for 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole is CC1=Cc2c(cc3c(c2Br)OCO3)C1CCC1=Cc2ccccc2C1.
What is the InChIKey of 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole?
The InChIKey is VGENNNZZRVDBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO2/c1-13-8-19-18(11-20-22(21(19)23)25-12-24-20)17(13)7-6-14-9-15-4-2-3-5-16(15)10-14/h2-5,8-9,11,17H,6-7,10,12H2,1H3.
What are the key properties of 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole?
4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole has a molecular weight of 395.30 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[2-(1H-inden-2-yl)ethyl]-6-methyl-7H-cyclopenta[f][1,3]benzodioxole is sourced from PubChem (CID 67039646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).