4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate

C28H27N3O6 — CID 4916477

IUPAC4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
SMILESCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C28H27N3O6/c1-29-20-9-4-3-8-19(20)28(27(29)35)23(24(32)22-17-18-7-2-5-10-21(18)37-22)25(33)26(34)31(28)12-6-11-30-13-15-36-16-14-30/h2-5,7-10,17,33H,6,11-16H2,1H3
InChIKeyUCTIJCMZCAQRQK-UHFFFAOYSA-N
MW501.54 g/mol
LogP0.25
Rot. Bonds6

About 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate

4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate (PubChem CID 4916477) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate.

Molecular Properties

Compound Name4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
PubChem CID4916477
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
SMILESCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C28H27N3O6/c1-29-20-9-4-3-8-19(20)28(27(29)35)23(24(32)22-17-18-7-2-5-10-21(18)37-22)25(33)26(34)31(28)12-6-11-30-13-15-36-16-14-30/h2-5,7-10,17,33H,6,11-16H2,1H3
InChIKeyUCTIJCMZCAQRQK-UHFFFAOYSA-N
XLogP0.25
TPSA107.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
(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
(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'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylamino)propyl]-1-ethyl-3'-hydroxyspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 4023603
(2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6959633
3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 3944046
(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6959629
3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium
CID 6854843
(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6959634

Frequently Asked Questions

What is the IUPAC name of 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The IUPAC name of 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) is 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate.
What is the SMILES notation for 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The canonical SMILES for 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate is CN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21.
What is the InChIKey of 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The InChIKey is UCTIJCMZCAQRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-29-20-9-4-3-8-19(20)28(27(29)35)23(24(32)22-17-18-7-2-5-10-21(18)37-22)25(33)26(34)31(28)12-6-11-30-13-15-36-16-14-30/h2-5,7-10,17,33H,6,11-16H2,1H3.
What are the key properties of 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate has a molecular weight of 501.54 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(1-benzofuran-2-carbonyl)-1-methyl-1'-(3-morpholin-4-ium-4-ylpropyl)-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate is sourced from PubChem (CID 4916477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).