5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione

C21H18N2O4 — CID 168595106

IUPAC5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione
SMILESO=C1c2ccc(NCC(O)CO)cc2C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C21H18N2O4/c24-12-17(25)11-22-15-6-8-18-19(10-15)21(27)23(20(18)26)16-7-5-13-3-1-2-4-14(13)9-16/h1-10,17,22,24-25H,11-12H2
InChIKeyIFHADEVNLMRBAX-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.41
Rot. Bonds5

About 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione

5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione (PubChem CID 168595106) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione
PubChem CID168595106
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione
SMILESO=C1c2ccc(NCC(O)CO)cc2C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C21H18N2O4/c24-12-17(25)11-22-15-6-8-18-19(10-15)21(27)23(20(18)26)16-7-5-13-3-1-2-4-14(13)9-16/h1-10,17,22,24-25H,11-12H2
InChIKeyIFHADEVNLMRBAX-UHFFFAOYSA-N
XLogP2.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea
CID 169358890
6,13-dinaphthalen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132869360
methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563165
2-naphthalen-2-yl-5-pyrrolidin-1-ylisoindole-1,3-dione
CID 168514746
5,6-dichloro-2-naphthalen-2-ylisoindole-1,3-dione
CID 683213
5-(2,3-dihydroxypropylamino)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 168596190
3-(4-indol-1-ylanilino)propane-1,2-diol
CID 168596516
1-(naphthalen-2-ylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60908807
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
6-naphthalen-2-yl-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 831037
5-(3-aminophenoxy)-2-naphthalen-2-ylisoindole-1,3-dione
CID 23739421
3-(4-methoxy-3-phenylanilino)propane-1,2-diol
CID 168597528

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione?
The IUPAC name of 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione (CID 168595106) is 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione.
What is the SMILES notation for 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione?
The canonical SMILES for 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione is O=C1c2ccc(NCC(O)CO)cc2C(=O)N1c1ccc2ccccc2c1.
What is the InChIKey of 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione?
The InChIKey is IFHADEVNLMRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-12-17(25)11-22-15-6-8-18-19(10-15)21(27)23(20(18)26)16-7-5-13-3-1-2-4-14(13)9-16/h1-10,17,22,24-25H,11-12H2.
What are the key properties of 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione?
5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione has a molecular weight of 362.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione is sourced from PubChem (CID 168595106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).