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

C25H25ClN4O5 — CID 118243497

IUPAC2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)n(N)c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C25H25ClN4O5/c26-19-10-20-17(9-16(19)14-1-3-15(4-2-14)29-5-7-32-8-6-29)18(11-27)25(30(20)28)35-22-13-34-23-21(31)12-33-24(22)23/h1-4,9-10,21-24,31H,5-8,12-13,28H2/t21-,22-,23-,24-/m1/s1
InChIKeyQLESUBYYPOCKGR-MOUTVQLLSA-N
MW496.95 g/mol
LogP2.29
Rot. Bonds4

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

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile (PubChem CID 118243497) has the molecular formula C25H25ClN4O5 and a molecular weight of 496.95 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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile
PubChem CID118243497
Molecular FormulaC25H25ClN4O5
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)n(N)c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C25H25ClN4O5/c26-19-10-20-17(9-16(19)14-1-3-15(4-2-14)29-5-7-32-8-6-29)18(11-27)25(30(20)28)35-22-13-34-23-21(31)12-33-24(22)23/h1-4,9-10,21-24,31H,5-8,12-13,28H2/t21-,22-,23-,24-/m1/s1
InChIKeyQLESUBYYPOCKGR-MOUTVQLLSA-N
XLogP2.29
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile (CID 118243497) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile is N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)n(N)c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile?
The InChIKey is QLESUBYYPOCKGR-MOUTVQLLSA-N. The full InChI is InChI=1S/C25H25ClN4O5/c26-19-10-20-17(9-16(19)14-1-3-15(4-2-14)29-5-7-32-8-6-29)18(11-27)25(30(20)28)35-22-13-34-23-21(31)12-33-24(22)23/h1-4,9-10,21-24,31H,5-8,12-13,28H2/t21-,22-,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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile?
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile has a molecular weight of 496.95 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1-amino-6-chloro-5-(4-morpholin-4-ylphenyl)indole-3-carbonitrile is sourced from PubChem (CID 118243497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).