4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid

C28H25ClN2O6 — CID 118243506

About 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid

4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 118243506) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 118243506
• Molecular Formula: C28H25ClN2O6
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.14
• IUPAC Name: 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(Cl)c(-c3ccc(C4=CCC(C(=O)O)CC4)cc3)cc12
• InChI: InChI=1S/C28H25ClN2O6/c29-21-10-22-19(20(11-30)27(31-22)37-24-13-36-25-23(32)12-35-26(24)25)9-18(21)16-5-1-14(2-6-16)15-3-7-17(8-4-15)28(33)34/h1-3,5-6,9-10,17,23-26,31-32H,4,7-8,12-13H2,(H,33,34)/t17?,23-,24-,25-,26-/m1/s1
• InChIKey: NUYHUXKBLGUAOK-ULUVPRSRSA-N
• XLogP: 4.53
• TPSA: 124.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid (CID 118243506) is 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid is N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(Cl)c(-c3ccc(C4=CCC(C(=O)O)CC4)cc3)cc12.

What is the InChIKey of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is NUYHUXKBLGUAOK-ULUVPRSRSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c29-21-10-22-19(20(11-30)27(31-22)37-24-13-36-25-23(32)12-35-26(24)25)9-18(21)16-5-1-14(2-6-16)15-3-7-17(8-4-15)28(33)34/h1-3,5-6,9-10,17,23-26,31-32H,4,7-8,12-13H2,(H,33,34)/t17?,23-,24-,25-,26-/m1/s1.

What are the key properties of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?

4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 520.97 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118243506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).