3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide

C21H22N2O4S2 — CID 59332756

IUPAC3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide
SMILESCC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C=O)c4)cc23)CCS1(=O)=O
InChIInChI=1S/C21H22N2O4S2/c1-21(2)8-12(3-4-29(21,26)27)18-9-23-19-16(18)6-13(7-17(19)20(22)25)14-5-15(10-24)28-11-14/h5-7,9-12,23H,3-4,8H2,1-2H3,(H2,22,25)
InChIKeyPZCZKJLZVYIHSB-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.88
Rot. Bonds4

About 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide

3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide (PubChem CID 59332756) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide
PubChem CID59332756
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide
SMILESCC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C=O)c4)cc23)CCS1(=O)=O
InChIInChI=1S/C21H22N2O4S2/c1-21(2)8-12(3-4-29(21,26)27)18-9-23-19-16(18)6-13(7-17(19)20(22)25)14-5-15(10-24)28-11-14/h5-7,9-12,23H,3-4,8H2,1-2H3,(H2,22,25)
InChIKeyPZCZKJLZVYIHSB-UHFFFAOYSA-N
XLogP3.88
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746665
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 66746140
3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
CID 66745950
3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746839
3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746838
5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide
CID 25072225
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
3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747002
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
5-(5-chlorothiophen-2-yl)-3-(1,1-dioxothian-4-yl)-1H-indole-7-carboxamide
CID 66746096

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide (CID 59332756) is 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide is CC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C=O)c4)cc23)CCS1(=O)=O.
What is the InChIKey of 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide?
The InChIKey is PZCZKJLZVYIHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-21(2)8-12(3-4-29(21,26)27)18-9-23-19-16(18)6-13(7-17(19)20(22)25)14-5-15(10-24)28-11-14/h5-7,9-12,23H,3-4,8H2,1-2H3,(H2,22,25).
What are the key properties of 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide?
3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 59332756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).