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

C26H35Br — CID 90874864

IUPAC6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
SMILESCC1CC2C(C)C3CCC(Br)CC3CC2C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C26H35Br/c1-16-11-25-17(2)24-10-8-22(27)14-21(24)15-26(25)23(16)9-7-18-12-19-5-3-4-6-20(19)13-18/h3-6,12,16-17,21-26H,7-11,13-15H2,1-2H3
InChIKeyMLILYCCYKZGKQA-UHFFFAOYSA-N
MW427.47 g/mol
LogP7.51
Rot. Bonds3

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

6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene (PubChem CID 90874864) has the molecular formula C26H35Br and a molecular weight of 427.47 g/mol. Its IUPAC name is 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
PubChem CID90874864
Molecular FormulaC26H35Br
Molecular Weight427.47 g/mol
Exact Mass426.19
IUPAC Name6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
SMILESCC1CC2C(C)C3CCC(Br)CC3CC2C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C26H35Br/c1-16-11-25-17(2)24-10-8-22(27)14-21(24)15-26(25)23(16)9-7-18-12-19-5-3-4-6-20(19)13-18/h3-6,12,16-17,21-26H,7-11,13-15H2,1-2H3
InChIKeyMLILYCCYKZGKQA-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene (CID 90874864) is 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene is CC1CC2C(C)C3CCC(Br)CC3CC2C1CCC1=Cc2ccccc2C1.
What is the InChIKey of 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The InChIKey is MLILYCCYKZGKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Br/c1-16-11-25-17(2)24-10-8-22(27)14-21(24)15-26(25)23(16)9-7-18-12-19-5-3-4-6-20(19)13-18/h3-6,12,16-17,21-26H,7-11,13-15H2,1-2H3.
What are the key properties of 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene has a molecular weight of 427.47 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 90874864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).