(3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione

C26H30N3O6+ — CID 6997456

IUPAC(3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione
SMILESCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C26H29N3O6/c1-3-28-19-8-5-4-7-18(19)26(25(28)33)21(22(30)20-10-9-17(2)35-20)23(31)24(32)29(26)12-6-11-27-13-15-34-16-14-27/h4-5,7-10,31H,3,6,11-16H2,1-2H3/p+1/t26-/m0/s1
InChIKeyACDXUHNGIDXQQA-SANMLTNESA-O
MW480.54 g/mol
LogP0.99
Rot. Bonds7

About (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione

(3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione (PubChem CID 6997456) has the molecular formula C26H30N3O6+ and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione.

Molecular Properties

Compound Name(3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione
PubChem CID6997456
Molecular FormulaC26H30N3O6+
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name(3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione
SMILESCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C26H29N3O6/c1-3-28-19-8-5-4-7-18(19)26(25(28)33)21(22(30)20-10-9-17(2)35-20)23(31)24(32)29(26)12-6-11-27-13-15-34-16-14-27/h4-5,7-10,31H,3,6,11-16H2,1-2H3/p+1/t26-/m0/s1
InChIKeyACDXUHNGIDXQQA-SANMLTNESA-O
XLogP0.99
TPSA104.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 2067875
(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 28951218
(3S)-1'-[2-(dimethylamino)ethyl]-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 28876082
3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium
CID 6854843
1'-[2-(dimethylamino)ethyl]-3'-hydroxy-1-methyl-4'-(5-methylfuran-2-carbonyl)spiro[indole-3,5'-pyrrole]-2,2'-dione
CID 4269685
4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
CID 4916477
(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 28922353
(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 27309194
4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4301789
3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
CID 5169268
4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
CID 4921719
(2R)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6969615

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione?
The IUPAC name of (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione (CID 6997456) is (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione.
What is the SMILES notation for (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione?
The canonical SMILES for (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione is CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21.
What is the InChIKey of (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione?
The InChIKey is ACDXUHNGIDXQQA-SANMLTNESA-O. The full InChI is InChI=1S/C26H29N3O6/c1-3-28-19-8-5-4-7-18(19)26(25(28)33)21(22(30)20-10-9-17(2)35-20)23(31)24(32)29(26)12-6-11-27-13-15-34-16-14-27/h4-5,7-10,31H,3,6,11-16H2,1-2H3/p+1/t26-/m0/s1.
What are the key properties of (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione?
(3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione has a molecular weight of 480.54 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)spiro[indole-3,5'-pyrrole]-2,2'-dione is sourced from PubChem (CID 6997456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).