N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide

C19H26N2O3S — CID 56880968

IUPACN-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide
SMILESCCc1[nH]c2c(CNC(=O)C3CCS(=O)(=O)CC3)cc(C)cc2c1C
InChIInChI=1S/C19H26N2O3S/c1-4-17-13(3)16-10-12(2)9-15(18(16)21-17)11-20-19(22)14-5-7-25(23,24)8-6-14/h9-10,14,21H,4-8,11H2,1-3H3,(H,20,22)
InChIKeyXJLIVVJTLKHUAY-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.79
Rot. Bonds4

About N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide

N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 56880968) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide
PubChem CID56880968
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC NameN-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide
SMILESCCc1[nH]c2c(CNC(=O)C3CCS(=O)(=O)CC3)cc(C)cc2c1C
InChIInChI=1S/C19H26N2O3S/c1-4-17-13(3)16-10-12(2)9-15(18(16)21-17)11-20-19(22)14-5-7-25(23,24)8-6-14/h9-10,14,21H,4-8,11H2,1-3H3,(H,20,22)
InChIKeyXJLIVVJTLKHUAY-UHFFFAOYSA-N
XLogP2.79
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide (CID 56880968) is N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide is CCc1[nH]c2c(CNC(=O)C3CCS(=O)(=O)CC3)cc(C)cc2c1C.
What is the InChIKey of N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is XJLIVVJTLKHUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-4-17-13(3)16-10-12(2)9-15(18(16)21-17)11-20-19(22)14-5-7-25(23,24)8-6-14/h9-10,14,21H,4-8,11H2,1-3H3,(H,20,22).
What are the key properties of N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide?
N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 362.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 56880968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).