2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline

C26H35Br2N — CID 90787091

IUPAC2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1=Cc2c(Br)cccc2C1CCC1C(C)CC2C(C)C3CCC(Br)NC3CC12
InChIInChI=1S/C26H35Br2N/c1-14-11-21-16(3)19-9-10-26(28)29-25(19)13-22(21)18(14)8-7-17-15(2)12-23-20(17)5-4-6-24(23)27/h4-6,12,14,16-19,21-22,25-26,29H,7-11,13H2,1-3H3
InChIKeyIJFKMUHNHMCAAE-UHFFFAOYSA-N
MW521.38 g/mol
LogP7.75
Rot. Bonds3

About 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline

2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (PubChem CID 90787091) has the molecular formula C26H35Br2N and a molecular weight of 521.38 g/mol. Its IUPAC name is 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline.

Molecular Properties

Compound Name2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
PubChem CID90787091
Molecular FormulaC26H35Br2N
Molecular Weight521.38 g/mol
Exact Mass519.11
IUPAC Name2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1=Cc2c(Br)cccc2C1CCC1C(C)CC2C(C)C3CCC(Br)NC3CC12
InChIInChI=1S/C26H35Br2N/c1-14-11-21-16(3)19-9-10-26(28)29-25(19)13-22(21)18(14)8-7-17-15(2)12-23-20(17)5-4-6-24(23)27/h4-6,12,14,16-19,21-22,25-26,29H,7-11,13H2,1-3H3
InChIKeyIJFKMUHNHMCAAE-UHFFFAOYSA-N
XLogP7.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.38
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The IUPAC name of 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (CID 90787091) is 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline.
What is the SMILES notation for 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The canonical SMILES for 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline is CC1=Cc2c(Br)cccc2C1CCC1C(C)CC2C(C)C3CCC(Br)NC3CC12.
What is the InChIKey of 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The InChIKey is IJFKMUHNHMCAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Br2N/c1-14-11-21-16(3)19-9-10-26(28)29-25(19)13-22(21)18(14)8-7-17-15(2)12-23-20(17)5-4-6-24(23)27/h4-6,12,14,16-19,21-22,25-26,29H,7-11,13H2,1-3H3.
What are the key properties of 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline has a molecular weight of 521.38 g/mol, XLogP of 7.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline is sourced from PubChem (CID 90787091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).