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

C28H29N3O5 — CID 44664084

IUPAC4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
SMILESCCCCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CC[NH+](C)C)c2ccccc21
InChIInChI=1S/C28H29N3O5/c1-4-5-14-30-20-12-8-7-11-19(20)28(27(30)35)23(25(33)26(34)31(28)16-15-29(2)3)24(32)22-17-18-10-6-9-13-21(18)36-22/h6-13,17,33H,4-5,14-16H2,1-3H3
InChIKeyBNIHQRUCTCTPCB-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.26
Rot. Bonds8

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

4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate (PubChem CID 44664084) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate.

Molecular Properties

Compound Name4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
PubChem CID44664084
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate
SMILESCCCCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CC[NH+](C)C)c2ccccc21
InChIInChI=1S/C28H29N3O5/c1-4-5-14-30-20-12-8-7-11-19(20)28(27(30)35)23(25(33)26(34)31(28)16-15-29(2)3)24(32)22-17-18-10-6-9-13-21(18)36-22/h6-13,17,33H,4-5,14-16H2,1-3H3
InChIKeyBNIHQRUCTCTPCB-UHFFFAOYSA-N
XLogP1.26
TPSA98.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The IUPAC name of 4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate (CID 44664084) is 4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate.
What is the SMILES notation for 4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The canonical SMILES for 4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate is CCCCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CC[NH+](C)C)c2ccccc21.
What is the InChIKey of 4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
The InChIKey is BNIHQRUCTCTPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-4-5-14-30-20-12-8-7-11-19(20)28(27(30)35)23(25(33)26(34)31(28)16-15-29(2)3)24(32)22-17-18-10-6-9-13-21(18)36-22/h6-13,17,33H,4-5,14-16H2,1-3H3.
What are the key properties of 4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate?
4'-(1-benzofuran-2-carbonyl)-1-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate has a molecular weight of 487.56 g/mol, XLogP of 1.26, 8 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-butyl-1'-[2-(dimethylazaniumyl)ethyl]-2,2'-dioxospiro[indole-3,5'-pyrrole]-3'-olate is sourced from PubChem (CID 44664084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).