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

C25H34BrN — CID 90795071

IUPAC5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(Br)C3CCCNC3CC2C1C(C)(C)C1C=Cc2ccccc21
InChIInChI=1S/C25H34BrN/c1-15-13-20-19(14-22-18(24(20)26)9-6-12-27-22)23(15)25(2,3)21-11-10-16-7-4-5-8-17(16)21/h4-5,7-8,10-11,15,18-24,27H,6,9,12-14H2,1-3H3
InChIKeyQGNNGSVHZCSVLZ-UHFFFAOYSA-N
MW428.46 g/mol
LogP6.25
Rot. Bonds2

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

5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (PubChem CID 90795071) has the molecular formula C25H34BrN and a molecular weight of 428.46 g/mol. Its IUPAC name is 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline.

Molecular Properties

Compound Name5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
PubChem CID90795071
Molecular FormulaC25H34BrN
Molecular Weight428.46 g/mol
Exact Mass427.19
IUPAC Name5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(Br)C3CCCNC3CC2C1C(C)(C)C1C=Cc2ccccc21
InChIInChI=1S/C25H34BrN/c1-15-13-20-19(14-22-18(24(20)26)9-6-12-27-22)23(15)25(2,3)21-11-10-16-7-4-5-8-17(16)21/h4-5,7-8,10-11,15,18-24,27H,6,9,12-14H2,1-3H3
InChIKeyQGNNGSVHZCSVLZ-UHFFFAOYSA-N
XLogP6.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The IUPAC name of 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (CID 90795071) is 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline.
What is the SMILES notation for 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The canonical SMILES for 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline is CC1CC2C(Br)C3CCCNC3CC2C1C(C)(C)C1C=Cc2ccccc21.
What is the InChIKey of 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The InChIKey is QGNNGSVHZCSVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN/c1-15-13-20-19(14-22-18(24(20)26)9-6-12-27-22)23(15)25(2,3)21-11-10-16-7-4-5-8-17(16)21/h4-5,7-8,10-11,15,18-24,27H,6,9,12-14H2,1-3H3.
What are the key properties of 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-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 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-[2-(1H-inden-1-yl)propan-2-yl]-7-methyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline is sourced from PubChem (CID 90795071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).