3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide

C21H24N2O5S — CID 66747106

IUPAC3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
SMILESCCOCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)o1
InChIInChI=1S/C21H24N2O5S/c1-2-27-12-15-3-4-19(28-15)14-9-16-18(13-5-7-29(25,26)8-6-13)11-23-20(16)17(10-14)21(22)24/h3-4,9-11,13,23H,2,5-8,12H2,1H3,(H2,22,24)
InChIKeyFEQMGXMUAKRUHT-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.36
Rot. Bonds6

About 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide

3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide (PubChem CID 66747106) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
PubChem CID66747106
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
SMILESCCOCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)o1
InChIInChI=1S/C21H24N2O5S/c1-2-27-12-15-3-4-19(28-15)14-9-16-18(13-5-7-29(25,26)8-6-13)11-23-20(16)17(10-14)21(22)24/h3-4,9-11,13,23H,2,5-8,12H2,1H3,(H2,22,24)
InChIKeyFEQMGXMUAKRUHT-UHFFFAOYSA-N
XLogP3.36
TPSA115.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66747369
3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66746633
3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746839
3-(1,1-dioxothian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746457
3-(1,1-dioxothian-4-yl)-5-(5-methylthiophen-2-yl)-1H-indole-7-carboxamide
CID 66747184
3-(1,1-dioxothian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 66746965
3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747267
5-(5-chlorothiophen-2-yl)-3-(1,1-dioxothian-4-yl)-1H-indole-7-carboxamide
CID 66746096
5-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothian-4-yl)-1H-indole-7-carboxamide
CID 66747080
3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide
CID 59332704
3-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-1H-indole-7-carboxamide
CID 66746755
3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746838

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide (CID 66747106) is 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide is CCOCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)o1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide?
The InChIKey is FEQMGXMUAKRUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-27-12-15-3-4-19(28-15)14-9-16-18(13-5-7-29(25,26)8-6-13)11-23-20(16)17(10-14)21(22)24/h3-4,9-11,13,23H,2,5-8,12H2,1H3,(H2,22,24).
What are the key properties of 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide?
3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66747106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).