1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole

C26H27N — CID 160597335

IUPAC1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole
SMILESCCc1ccc(C2=CC(c3ccc4c(c3)C=NC4C3CCCC3)=CC2)cc1
InChIInChI=1S/C26H27N/c1-2-18-7-9-19(10-8-18)21-11-12-22(15-21)23-13-14-25-24(16-23)17-27-26(25)20-5-3-4-6-20/h7-10,12-17,20,26H,2-6,11H2,1H3
InChIKeyRDUNTHMKWUGMCU-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.78
Rot. Bonds4

About 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole

1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole (PubChem CID 160597335) has the molecular formula C26H27N and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole.

Molecular Properties

Compound Name1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole
PubChem CID160597335
Molecular FormulaC26H27N
Molecular Weight353.51 g/mol
Exact Mass353.21
IUPAC Name1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole
SMILESCCc1ccc(C2=CC(c3ccc4c(c3)C=NC4C3CCCC3)=CC2)cc1
InChIInChI=1S/C26H27N/c1-2-18-7-9-19(10-8-18)21-11-12-22(15-21)23-13-14-25-24(16-23)17-27-26(25)20-5-3-4-6-20/h7-10,12-17,20,26H,2-6,11H2,1H3
InChIKeyRDUNTHMKWUGMCU-UHFFFAOYSA-N
XLogP6.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole?
The IUPAC name of 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole (CID 160597335) is 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole.
What is the SMILES notation for 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole?
The canonical SMILES for 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole is CCc1ccc(C2=CC(c3ccc4c(c3)C=NC4C3CCCC3)=CC2)cc1.
What is the InChIKey of 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole?
The InChIKey is RDUNTHMKWUGMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N/c1-2-18-7-9-19(10-8-18)21-11-12-22(15-21)23-13-14-25-24(16-23)17-27-26(25)20-5-3-4-6-20/h7-10,12-17,20,26H,2-6,11H2,1H3.
What are the key properties of 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole?
1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole has a molecular weight of 353.51 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-[4-(4-ethylphenyl)cyclopenta-1,4-dien-1-yl]-1H-isoindole is sourced from PubChem (CID 160597335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).