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

C20H22N2O5S — CID 66747369

IUPAC3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
SMILESCOCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)o1
InChIInChI=1S/C20H22N2O5S/c1-26-11-14-2-3-18(27-14)13-8-15-17(12-4-6-28(24,25)7-5-12)10-22-19(15)16(9-13)20(21)23/h2-3,8-10,12,22H,4-7,11H2,1H3,(H2,21,23)
InChIKeyVYGAOMAHUIKRQV-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.97
Rot. Bonds5

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

3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide (PubChem CID 66747369) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
PubChem CID66747369
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
SMILESCOCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)o1
InChIInChI=1S/C20H22N2O5S/c1-26-11-14-2-3-18(27-14)13-8-15-17(12-4-6-28(24,25)7-5-12)10-22-19(15)16(9-13)20(21)23/h2-3,8-10,12,22H,4-7,11H2,1H3,(H2,21,23)
InChIKeyVYGAOMAHUIKRQV-UHFFFAOYSA-N
XLogP2.97
TPSA115.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66747106
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-(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-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746839
3-(1,1-dioxothian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 66746965
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-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747267
3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746456

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide (CID 66747369) is 3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide is COCc1ccc(-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-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide?
The InChIKey is VYGAOMAHUIKRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-11-14-2-3-18(27-14)13-8-15-17(12-4-6-28(24,25)7-5-12)10-22-19(15)16(9-13)20(21)23/h2-3,8-10,12,22H,4-7,11H2,1H3,(H2,21,23).
What are the key properties of 3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide?
3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.97, 5 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-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66747369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).