thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate

C19H24N2O5S — CID 168931136

IUPACthietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)C3CSC3)c2c1
InChIInChI=1S/C19H24N2O5S/c1-20(2)7-6-13-9-21(17-8-15(24-3)4-5-16(13)17)19(23)26-12-25-18(22)14-10-27-11-14/h4-5,8-9,14H,6-7,10-12H2,1-3H3
InChIKeySTMUQFLCZWEBRZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.60
Rot. Bonds7

About thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate

thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate (PubChem CID 168931136) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate.

Molecular Properties

Compound Namethietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
PubChem CID168931136
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Namethietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)C3CSC3)c2c1
InChIInChI=1S/C19H24N2O5S/c1-20(2)7-6-13-9-21(17-8-15(24-3)4-5-16(13)17)19(23)26-12-25-18(22)14-10-27-11-14/h4-5,8-9,14H,6-7,10-12H2,1-3H3
InChIKeySTMUQFLCZWEBRZ-UHFFFAOYSA-N
XLogP2.60
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The IUPAC name of thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate (CID 168931136) is thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate.
What is the SMILES notation for thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The canonical SMILES for thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate is COc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)C3CSC3)c2c1.
What is the InChIKey of thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The InChIKey is STMUQFLCZWEBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-20(2)7-6-13-9-21(17-8-15(24-3)4-5-16(13)17)19(23)26-12-25-18(22)14-10-27-11-14/h4-5,8-9,14H,6-7,10-12H2,1-3H3.
What are the key properties of thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 168931136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).