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

C25H26ClN3O5 — CID 144691100

IUPAC(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
SMILESN#Cc1c(O)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12.O[C@@H]1CO[C@@H]2CCOC12
InChIInChI=1S/C19H16ClN3O2.C6H10O3/c20-17-10-18-15(16(11-21)19(24)22-18)9-14(17)12-1-3-13(4-2-12)23-5-7-25-8-6-23;7-4-3-9-5-1-2-8-6(4)5/h1-4,9-10,22,24H,5-8H2;4-7H,1-3H2/t;4-,5-,6?/m.1/s1
InChIKeyRIOIRHOAYYJDLY-IEDRHCDSSA-N
MW483.95 g/mol
LogP3.44
Rot. Bonds2

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

(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile (PubChem CID 144691100) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
PubChem CID144691100
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
SMILESN#Cc1c(O)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12.O[C@@H]1CO[C@@H]2CCOC12
InChIInChI=1S/C19H16ClN3O2.C6H10O3/c20-17-10-18-15(16(11-21)19(24)22-18)9-14(17)12-1-3-13(4-2-12)23-5-7-25-8-6-23;7-4-3-9-5-1-2-8-6(4)5/h1-4,9-10,22,24H,5-8H2;4-7H,1-3H2/t;4-,5-,6?/m.1/s1
InChIKeyRIOIRHOAYYJDLY-IEDRHCDSSA-N
XLogP3.44
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
The IUPAC name of (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile (CID 144691100) is (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile.
What is the SMILES notation for (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
The canonical SMILES for (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile is N#Cc1c(O)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12.O[C@@H]1CO[C@@H]2CCOC12.
What is the InChIKey of (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
The InChIKey is RIOIRHOAYYJDLY-IEDRHCDSSA-N. The full InChI is InChI=1S/C19H16ClN3O2.C6H10O3/c20-17-10-18-15(16(11-21)19(24)22-18)9-14(17)12-1-3-13(4-2-12)23-5-7-25-8-6-23;7-4-3-9-5-1-2-8-6(4)5/h1-4,9-10,22,24H,5-8H2;4-7H,1-3H2/t;4-,5-,6?/m.1/s1.
What are the key properties of (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile has a molecular weight of 483.95 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile is sourced from PubChem (CID 144691100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).