2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

C27H22ClN3O6 — CID 137142867

About 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 137142867) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• PubChem CID: 137142867
• Molecular Formula: C27H22ClN3O6
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• SMILES: COc1cccc(-c2ccc(-c3nc4c(C#N)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c1O
• InChI: InChI=1S/C27H22ClN3O6/c1-34-20-4-2-3-15(24(20)33)13-5-7-14(8-6-13)22-17(28)9-18-23(31-22)16(10-29)27(30-18)37-21-12-36-25-19(32)11-35-26(21)25/h2-9,19,21,25-26,30,32-33H,11-12H2,1H3/t19-,21-,25-,26-/m1/s1
• InChIKey: FGXPMOBYWCSJPA-AQRIHKAZSA-N
• XLogP: 4.04
• TPSA: 129.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 137142867) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The canonical SMILES for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is COc1cccc(-c2ccc(-c3nc4c(C#N)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c1O.

What is the InChIKey of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The InChIKey is FGXPMOBYWCSJPA-AQRIHKAZSA-N. The full InChI is InChI=1S/C27H22ClN3O6/c1-34-20-4-2-3-15(24(20)33)13-5-7-14(8-6-13)22-17(28)9-18-23(31-22)16(10-29)27(30-18)37-21-12-36-25-19(32)11-35-26(21)25/h2-9,19,21,25-26,30,32-33H,11-12H2,1H3/t19-,21-,25-,26-/m1/s1.

What are the key properties of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 519.94 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 137142867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).