N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

C19H14N4O3 — CID 135781180

IUPACN-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)N=C3N=c4ccccc4=N3)cc2c1O
InChIInChI=1S/C19H14N4O3/c1-2-9-23-17(25)12-8-7-11(10-13(12)18(23)26)16(24)22-19-20-14-5-3-4-6-15(14)21-19/h2-8,10,25-26H,1,9H2
InChIKeyJWDWDULBAVPEGH-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.69
Rot. Bonds3

About N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 135781180) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
PubChem CID135781180
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC NameN-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)N=C3N=c4ccccc4=N3)cc2c1O
InChIInChI=1S/C19H14N4O3/c1-2-9-23-17(25)12-8-7-11(10-13(12)18(23)26)16(24)22-19-20-14-5-3-4-6-15(14)21-19/h2-8,10,25-26H,1,9H2
InChIKeyJWDWDULBAVPEGH-UHFFFAOYSA-N
XLogP1.69
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (CID 135781180) is N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is C=CCn1c(O)c2ccc(C(=O)N=C3N=c4ccccc4=N3)cc2c1O.
What is the InChIKey of N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is JWDWDULBAVPEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-2-9-23-17(25)12-8-7-11(10-13(12)18(23)26)16(24)22-19-20-14-5-3-4-6-15(14)21-19/h2-8,10,25-26H,1,9H2.
What are the key properties of N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 135781180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).