2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial

C20H25NO2 — CID 170102745

IUPAC2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
SMILESC=C1c2ccc(CC3CCCC3)cc2CN1C(C=O)CCC=O
InChIInChI=1S/C20H25NO2/c1-15-20-9-8-17(11-16-5-2-3-6-16)12-18(20)13-21(15)19(14-23)7-4-10-22/h8-10,12,14,16,19H,1-7,11,13H2
InChIKeyXKXDOXLNEDHUHM-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.75
Rot. Bonds7

About 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial

2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial (PubChem CID 170102745) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
PubChem CID170102745
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
SMILESC=C1c2ccc(CC3CCCC3)cc2CN1C(C=O)CCC=O
InChIInChI=1S/C20H25NO2/c1-15-20-9-8-17(11-16-5-2-3-6-16)12-18(20)13-21(15)19(14-23)7-4-10-22/h8-10,12,14,16,19H,1-7,11,13H2
InChIKeyXKXDOXLNEDHUHM-UHFFFAOYSA-N
XLogP3.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The IUPAC name of 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial (CID 170102745) is 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial is C=C1c2ccc(CC3CCCC3)cc2CN1C(C=O)CCC=O.
What is the InChIKey of 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The InChIKey is XKXDOXLNEDHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15-20-9-8-17(11-16-5-2-3-6-16)12-18(20)13-21(15)19(14-23)7-4-10-22/h8-10,12,14,16,19H,1-7,11,13H2.
What are the key properties of 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial has a molecular weight of 311.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial is sourced from PubChem (CID 170102745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).