3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium

C23H26N3O5+ — CID 6854843

IUPAC3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@]23C(=O)N(C)c2ccccc23)o1
InChIInChI=1S/C23H25N3O5/c1-14-10-11-17(31-14)19(27)18-20(28)21(29)26(13-7-12-24(2)3)23(18)15-8-5-6-9-16(15)25(4)22(23)30/h5-6,8-11,28H,7,12-13H2,1-4H3/p+1/t23-/m0/s1
InChIKeyMMDWHOVPEDWVAA-QHCPKHFHSA-O
MW424.48 g/mol
LogP0.83
Rot. Bonds6

About 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium

3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium (PubChem CID 6854843) has the molecular formula C23H26N3O5+ and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium
PubChem CID6854843
Molecular FormulaC23H26N3O5+
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@]23C(=O)N(C)c2ccccc23)o1
InChIInChI=1S/C23H25N3O5/c1-14-10-11-17(31-14)19(27)18-20(28)21(29)26(13-7-12-24(2)3)23(18)15-8-5-6-9-16(15)25(4)22(23)30/h5-6,8-11,28H,7,12-13H2,1-4H3/p+1/t23-/m0/s1
InChIKeyMMDWHOVPEDWVAA-QHCPKHFHSA-O
XLogP0.83
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[2-(dimethylamino)ethyl]-3'-hydroxy-1-methyl-4'-(5-methylfuran-2-carbonyl)spiro[indole-3,5'-pyrrole]-2,2'-dione
CID 4269685
(3S)-1'-[2-(dimethylamino)ethyl]-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 28876082
(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-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
(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
4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
CID 4921719
4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylamino)propyl]-1-ethyl-3'-hydroxyspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 4023603
(E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate
CID 6222760
3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371734
4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
CID 44664084
(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 28922353
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium (CID 6854843) is 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium is Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@]23C(=O)N(C)c2ccccc23)o1.
What is the InChIKey of 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium?
The InChIKey is MMDWHOVPEDWVAA-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H25N3O5/c1-14-10-11-17(31-14)19(27)18-20(28)21(29)26(13-7-12-24(2)3)23(18)15-8-5-6-9-16(15)25(4)22(23)30/h5-6,8-11,28H,7,12-13H2,1-4H3/p+1/t23-/m0/s1.
What are the key properties of 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium?
3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium has a molecular weight of 424.48 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium is sourced from PubChem (CID 6854843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).