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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Related Compounds

2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130219853
4-(4-Fluoro-1,3-dimethylideneisoindol-2-yl)hex-5-enal
CID 132133505
2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal
CID 162766966
2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
CID 130219784
4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
CID 130219789
4-[1,3-Dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal
CID 143645061
5-(methylamino)-4-(5-methyl-3-methylidene-1H-isoindol-2-yl)hex-5-enal
CID 156271388
5-(Methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal
CID 167088463
2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167258216
3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one
CID 167258977
2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
CID 170097261
4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
CID 170102488

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).