4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene

C25H25Br — CID 67039459

IUPAC4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene
SMILESCC1=Cc2c(cc3c(c2Br)CCCC3)C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C25H25Br/c1-16-12-24-23(15-20-8-4-5-9-22(20)25(24)26)21(16)11-10-17-13-18-6-2-3-7-19(18)14-17/h2-3,6-7,12-13,15,21H,4-5,8-11,14H2,1H3
InChIKeyWPKKIIVIFJDUFB-UHFFFAOYSA-N
MW405.38 g/mol
LogP7.25
Rot. Bonds3

About 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene

4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene (PubChem CID 67039459) has the molecular formula C25H25Br and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene
PubChem CID67039459
Molecular FormulaC25H25Br
Molecular Weight405.38 g/mol
Exact Mass404.11
IUPAC Name4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene
SMILESCC1=Cc2c(cc3c(c2Br)CCCC3)C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C25H25Br/c1-16-12-24-23(15-20-8-4-5-9-22(20)25(24)26)21(16)11-10-17-13-18-6-2-3-7-19(18)14-17/h2-3,6-7,12-13,15,21H,4-5,8-11,14H2,1H3
InChIKeyWPKKIIVIFJDUFB-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene (CID 67039459) is 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene is CC1=Cc2c(cc3c(c2Br)CCCC3)C1CCC1=Cc2ccccc2C1.
What is the InChIKey of 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene?
The InChIKey is WPKKIIVIFJDUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br/c1-16-12-24-23(15-20-8-4-5-9-22(20)25(24)26)21(16)11-10-17-13-18-6-2-3-7-19(18)14-17/h2-3,6-7,12-13,15,21H,4-5,8-11,14H2,1H3.
What are the key properties of 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene?
4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene has a molecular weight of 405.38 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(1H-inden-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 67039459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).