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

C25H34BrN — CID 90684992

IUPAC2-bromo-8-[2-(1H-inden-2-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(C)C3CCC(Br)NC3CC2C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C25H34BrN/c1-15-11-22-16(2)21-9-10-25(26)27-24(21)14-23(22)20(15)8-7-17-12-18-5-3-4-6-19(18)13-17/h3-6,12,15-16,20-25,27H,7-11,13-14H2,1-2H3
InChIKeyOLMQOFIMPHNXJK-UHFFFAOYSA-N
MW428.46 g/mol
LogP6.42
Rot. Bonds3

About 2-bromo-8-[2-(1H-inden-2-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-(1H-inden-2-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (PubChem CID 90684992) has the molecular formula C25H34BrN and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-bromo-8-[2-(1H-inden-2-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-(1H-inden-2-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
PubChem CID90684992
Molecular FormulaC25H34BrN
Molecular Weight428.46 g/mol
Exact Mass427.19
IUPAC Name2-bromo-8-[2-(1H-inden-2-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(C)C3CCC(Br)NC3CC2C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C25H34BrN/c1-15-11-22-16(2)21-9-10-25(26)27-24(21)14-23(22)20(15)8-7-17-12-18-5-3-4-6-19(18)13-17/h3-6,12,15-16,20-25,27H,7-11,13-14H2,1-2H3
InChIKeyOLMQOFIMPHNXJK-UHFFFAOYSA-N
XLogP6.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.42
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-(1H-inden-2-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-(1H-inden-2-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-(1H-inden-2-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (CID 90684992) is 2-bromo-8-[2-(1H-inden-2-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-(1H-inden-2-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-(1H-inden-2-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline is CC1CC2C(C)C3CCC(Br)NC3CC2C1CCC1=Cc2ccccc2C1.
What is the InChIKey of 2-bromo-8-[2-(1H-inden-2-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 OLMQOFIMPHNXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN/c1-15-11-22-16(2)21-9-10-25(26)27-24(21)14-23(22)20(15)8-7-17-12-18-5-3-4-6-19(18)13-17/h3-6,12,15-16,20-25,27H,7-11,13-14H2,1-2H3.
What are the key properties of 2-bromo-8-[2-(1H-inden-2-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-(1H-inden-2-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 428.46 g/mol, XLogP of 6.42, 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-(1H-inden-2-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 90684992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).