4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate

C27H27N3O5 — CID 4921719

IUPAC4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
SMILESCCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+](C)C)c2ccccc21
InChIInChI=1S/C27H27N3O5/c1-4-29-19-12-7-6-11-18(19)27(26(29)34)22(24(32)25(33)30(27)15-9-14-28(2)3)23(31)21-16-17-10-5-8-13-20(17)35-21/h5-8,10-13,16,32H,4,9,14-15H2,1-3H3
InChIKeyXPGMWLDIOGQWAO-UHFFFAOYSA-N
MW473.53 g/mol
LogP0.87
Rot. Bonds7

About 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate

4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate (PubChem CID 4921719) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate.

Molecular Properties

Compound Name4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
PubChem CID4921719
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
SMILESCCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+](C)C)c2ccccc21
InChIInChI=1S/C27H27N3O5/c1-4-29-19-12-7-6-11-18(19)27(26(29)34)22(24(32)25(33)30(27)15-9-14-28(2)3)23(31)21-16-17-10-5-8-13-20(17)35-21/h5-8,10-13,16,32H,4,9,14-15H2,1-3H3
InChIKeyXPGMWLDIOGQWAO-UHFFFAOYSA-N
XLogP0.87
TPSA98.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
CID 44664084
4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylamino)propyl]-1-ethyl-3'-hydroxyspiro[indole-3,5'-pyrrole]-2,2'-dione
CID 4023603
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
3-[(3S)-4'-hydroxy-1-methyl-3'-(5-methylfuran-2-carbonyl)-2,5'-dioxospiro[indole-3,2'-pyrrole]-1'-yl]propyl-dimethylazanium
CID 6854843
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate
CID 4025907
3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683825
3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6996507
(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
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate
CID 3652924
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683889

Frequently Asked Questions

What is the IUPAC name of 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The IUPAC name of 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate (CID 4921719) is 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate.
What is the SMILES notation for 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The canonical SMILES for 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate is CCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+](C)C)c2ccccc21.
What is the InChIKey of 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The InChIKey is XPGMWLDIOGQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-4-29-19-12-7-6-11-18(19)27(26(29)34)22(24(32)25(33)30(27)15-9-14-28(2)3)23(31)21-16-17-10-5-8-13-20(17)35-21/h5-8,10-13,16,32H,4,9,14-15H2,1-3H3.
What are the key properties of 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate has a molecular weight of 473.53 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(1-benzofuran-2-carbonyl)-1'-[3-(dimethylazaniumyl)propyl]-1-ethyl-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate is sourced from PubChem (CID 4921719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).