2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile

C25H23F2N3O5 — CID 78318647

IUPAC2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)cc12
InChIInChI=1S/C25H23F2N3O5/c26-17-8-14(30-3-5-32-6-4-30)9-18(27)22(17)13-1-2-19-15(7-13)16(10-28)25(29-19)35-21-12-34-23-20(31)11-33-24(21)23/h1-2,7-9,20-21,23-24,29,31H,3-6,11-12H2/t20-,21-,23-,24-/m1/s1
InChIKeyNBHHVDLBMUPLSC-LUGTWXOSSA-N
MW483.47 g/mol
LogP2.73
Rot. Bonds4

About 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile (PubChem CID 78318647) has the molecular formula C25H23F2N3O5 and a molecular weight of 483.47 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]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
PubChem CID78318647
Molecular FormulaC25H23F2N3O5
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)cc12
InChIInChI=1S/C25H23F2N3O5/c26-17-8-14(30-3-5-32-6-4-30)9-18(27)22(17)13-1-2-19-15(7-13)16(10-28)25(29-19)35-21-12-34-23-20(31)11-33-24(21)23/h1-2,7-9,20-21,23-24,29,31H,3-6,11-12H2/t20-,21-,23-,24-/m1/s1
InChIKeyNBHHVDLBMUPLSC-LUGTWXOSSA-N
XLogP2.73
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile with MolForge

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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]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-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]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile (CID 78318647) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-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]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-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]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile is N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)cc12.
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]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
The InChIKey is NBHHVDLBMUPLSC-LUGTWXOSSA-N. The full InChI is InChI=1S/C25H23F2N3O5/c26-17-8-14(30-3-5-32-6-4-30)9-18(27)22(17)13-1-2-19-15(7-13)16(10-28)25(29-19)35-21-12-34-23-20(31)11-33-24(21)23/h1-2,7-9,20-21,23-24,29,31H,3-6,11-12H2/t20-,21-,23-,24-/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]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile has a molecular weight of 483.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile is sourced from PubChem (CID 78318647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).