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

C24H32BrN — CID 90752412

IUPAC2-bromo-8-(1H-inden-1-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(C)C3CCC(Br)NC3CC2C1CC1C=Cc2ccccc21
InChIInChI=1S/C24H32BrN/c1-14-11-21-15(2)18-9-10-24(25)26-23(18)13-22(21)20(14)12-17-8-7-16-5-3-4-6-19(16)17/h3-8,14-15,17-18,20-24,26H,9-13H2,1-2H3
InChIKeyBSFDYOMIWOUWEO-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.20
Rot. Bonds2

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

2-bromo-8-(1H-inden-1-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (PubChem CID 90752412) has the molecular formula C24H32BrN and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-bromo-8-(1H-inden-1-ylmethyl)-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-(1H-inden-1-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
PubChem CID90752412
Molecular FormulaC24H32BrN
Molecular Weight414.43 g/mol
Exact Mass413.17
IUPAC Name2-bromo-8-(1H-inden-1-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(C)C3CCC(Br)NC3CC2C1CC1C=Cc2ccccc21
InChIInChI=1S/C24H32BrN/c1-14-11-21-15(2)18-9-10-24(25)26-23(18)13-22(21)20(14)12-17-8-7-16-5-3-4-6-19(16)17/h3-8,14-15,17-18,20-24,26H,9-13H2,1-2H3
InChIKeyBSFDYOMIWOUWEO-UHFFFAOYSA-N
XLogP6.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.20
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-(1H-inden-1-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-(1H-inden-1-ylmethyl)-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-(1H-inden-1-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (CID 90752412) is 2-bromo-8-(1H-inden-1-ylmethyl)-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-(1H-inden-1-ylmethyl)-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-(1H-inden-1-ylmethyl)-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)NC3CC2C1CC1C=Cc2ccccc21.
What is the InChIKey of 2-bromo-8-(1H-inden-1-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The InChIKey is BSFDYOMIWOUWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN/c1-14-11-21-15(2)18-9-10-24(25)26-23(18)13-22(21)20(14)12-17-8-7-16-5-3-4-6-19(16)17/h3-8,14-15,17-18,20-24,26H,9-13H2,1-2H3.
What are the key properties of 2-bromo-8-(1H-inden-1-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
2-bromo-8-(1H-inden-1-ylmethyl)-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 414.43 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-(1H-inden-1-ylmethyl)-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 90752412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).