5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide

C21H23N3O3S2 — CID 25072225

IUPAC5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2csc(CN3CCC3)c2)cc2c(C3CCS(=O)(=O)C3)c[nH]c12
InChIInChI=1S/C21H23N3O3S2/c22-21(25)18-8-14(15-6-16(28-11-15)10-24-3-1-4-24)7-17-19(9-23-20(17)18)13-2-5-29(26,27)12-13/h6-9,11,13,23H,1-5,10,12H2,(H2,22,25)
InChIKeyFCIKNQXGSUDUMZ-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.10
Rot. Bonds5

About 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide

5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide (PubChem CID 25072225) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide
PubChem CID25072225
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2csc(CN3CCC3)c2)cc2c(C3CCS(=O)(=O)C3)c[nH]c12
InChIInChI=1S/C21H23N3O3S2/c22-21(25)18-8-14(15-6-16(28-11-15)10-24-3-1-4-24)7-17-19(9-23-20(17)18)13-2-5-29(26,27)12-13/h6-9,11,13,23H,1-5,10,12H2,(H2,22,25)
InChIKeyFCIKNQXGSUDUMZ-UHFFFAOYSA-N
XLogP3.10
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide (CID 25072225) is 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide is NC(=O)c1cc(-c2csc(CN3CCC3)c2)cc2c(C3CCS(=O)(=O)C3)c[nH]c12.
What is the InChIKey of 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide?
The InChIKey is FCIKNQXGSUDUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c22-21(25)18-8-14(15-6-16(28-11-15)10-24-3-1-4-24)7-17-19(9-23-20(17)18)13-2-5-29(26,27)12-13/h6-9,11,13,23H,1-5,10,12H2,(H2,22,25).
What are the key properties of 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide?
5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 25072225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).