(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C19H21N3O3 — CID 165426946

IUPAC(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCCn1ccc2cc(-c3nccn3[C@H]3CO[C@H]4[C@@H]3OC[C@H]4O)ccc21
InChIInChI=1S/C19H21N3O3/c1-2-21-7-5-12-9-13(3-4-14(12)21)19-20-6-8-22(19)15-10-24-18-16(23)11-25-17(15)18/h3-9,15-18,23H,2,10-11H2,1H3/t15-,16+,17+,18+/m0/s1
InChIKeyQJFWOORJXGYFBK-BSDSXHPESA-N
MW339.40 g/mol
LogP2.22
Rot. Bonds3

About (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 165426946) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID165426946
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCCn1ccc2cc(-c3nccn3[C@H]3CO[C@H]4[C@@H]3OC[C@H]4O)ccc21
InChIInChI=1S/C19H21N3O3/c1-2-21-7-5-12-9-13(3-4-14(12)21)19-20-6-8-22(19)15-10-24-18-16(23)11-25-17(15)18/h3-9,15-18,23H,2,10-11H2,1H3/t15-,16+,17+,18+/m0/s1
InChIKeyQJFWOORJXGYFBK-BSDSXHPESA-N
XLogP2.22
TPSA61.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-3-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419054
(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598465
(3S,3aR,6R,6aR)-3-[2-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165421664
(3S,3aR,6R,6aR)-3-[2-[3-(2-piperidin-1-ylethoxy)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165421507
(3R,3aR,6R,6aR)-3-[2-(1-benzothiophen-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426027
(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417753
2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid
CID 165418517
(3R,3aR,6R,6aR)-3-[2-(4-methoxy-2,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165425849
(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417763
(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 166612280
(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598620
2-[(3S,7S,8aS)-7-[2-(4-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155495188

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 165426946) is (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is CCn1ccc2cc(-c3nccn3[C@H]3CO[C@H]4[C@@H]3OC[C@H]4O)ccc21.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is QJFWOORJXGYFBK-BSDSXHPESA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-21-7-5-12-9-13(3-4-14(12)21)19-20-6-8-22(19)15-10-24-18-16(23)11-25-17(15)18/h3-9,15-18,23H,2,10-11H2,1H3/t15-,16+,17+,18+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 339.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 165426946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).