N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

C19H20N2O3S — CID 70709973

IUPACN-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESCCc1[nH]c2ccc(CNC(=O)c3scc4c3OCCO4)cc2c1C
InChIInChI=1S/C19H20N2O3S/c1-3-14-11(2)13-8-12(4-5-15(13)21-14)9-20-19(22)18-17-16(10-25-18)23-6-7-24-17/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,20,22)
InChIKeyVKCSRRHTJHLDPU-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.80
Rot. Bonds4

About N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (PubChem CID 70709973) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
PubChem CID70709973
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESCCc1[nH]c2ccc(CNC(=O)c3scc4c3OCCO4)cc2c1C
InChIInChI=1S/C19H20N2O3S/c1-3-14-11(2)13-8-12(4-5-15(13)21-14)9-20-19(22)18-17-16(10-25-18)23-6-7-24-17/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,20,22)
InChIKeyVKCSRRHTJHLDPU-UHFFFAOYSA-N
XLogP3.80
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The IUPAC name of N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (CID 70709973) is N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.
What is the SMILES notation for N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The canonical SMILES for N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is CCc1[nH]c2ccc(CNC(=O)c3scc4c3OCCO4)cc2c1C.
What is the InChIKey of N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The InChIKey is VKCSRRHTJHLDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-14-11(2)13-8-12(4-5-15(13)21-14)9-20-19(22)18-17-16(10-25-18)23-6-7-24-17/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,20,22).
What are the key properties of N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is sourced from PubChem (CID 70709973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).