benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine

C21H18N2O3 — CID 144937936

IUPACbenzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine
SMILESO=C(O)c1ccccc1.[H]/N=C(\C)c1cn(-c2ccco2)c2ccccc12
InChIInChI=1S/C14H12N2O.C7H6O2/c1-10(15)12-9-16(14-7-4-8-17-14)13-6-3-2-5-11(12)13;8-7(9)6-4-2-1-3-5-6/h2-9,15H,1H3;1-5H,(H,8,9)/b15-10+;
InChIKeyWFPWGSACJUFTSZ-GYVLLFFHSA-N
MW346.39 g/mol
LogP5.00
Rot. Bonds3

About benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine

benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine (PubChem CID 144937936) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine.

Molecular Properties

Compound Namebenzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine
PubChem CID144937936
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namebenzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine
SMILESO=C(O)c1ccccc1.[H]/N=C(\C)c1cn(-c2ccco2)c2ccccc12
InChIInChI=1S/C14H12N2O.C7H6O2/c1-10(15)12-9-16(14-7-4-8-17-14)13-6-3-2-5-11(12)13;8-7(9)6-4-2-1-3-5-6/h2-9,15H,1H3;1-5H,(H,8,9)/b15-10+;
InChIKeyWFPWGSACJUFTSZ-GYVLLFFHSA-N
XLogP5.00
TPSA79.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;1-[1-(furan-2-yl)indol-3-yl]-2-(2-methylphenyl)ethanimine
CID 145261102
[4-(3-ethanimidoylindol-1-yl)phenyl]-phenylmethanone
CID 144937847
1-[1-(furan-2-yl)indol-3-yl]-2-(2-methylphenyl)ethanimine;propanoic acid
CID 144937970
1-[1-(furan-2-yl)indol-3-yl]-2-(2-methylphenyl)ethanimine
CID 144937875
2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid
CID 145261087
2-(3-ethanimidoylindol-1-yl)benzonitrile
CID 145261088
acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
CID 144937891
phenyl-(1-phenylindol-3-yl)methanimine;propanoic acid
CID 144937942
1-(1-benzylindol-3-yl)ethanimine;propanoic acid
CID 144937842
1-acetylindole-3-carboxamide;3-(furan-2-yl)benzoic acid
CID 175454741
[3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone
CID 137277765
phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
CID 144937892

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine?
The IUPAC name of benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine (CID 144937936) is benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine.
What is the SMILES notation for benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine?
The canonical SMILES for benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine is O=C(O)c1ccccc1.[H]/N=C(\C)c1cn(-c2ccco2)c2ccccc12.
What is the InChIKey of benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine?
The InChIKey is WFPWGSACJUFTSZ-GYVLLFFHSA-N. The full InChI is InChI=1S/C14H12N2O.C7H6O2/c1-10(15)12-9-16(14-7-4-8-17-14)13-6-3-2-5-11(12)13;8-7(9)6-4-2-1-3-5-6/h2-9,15H,1H3;1-5H,(H,8,9)/b15-10+;.
What are the key properties of benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine?
benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine has a molecular weight of 346.39 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-[1-(furan-2-yl)indol-3-yl]ethanimine is sourced from PubChem (CID 144937936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).