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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931011
thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930954
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930953
thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
CID 166467685
(1-methylazetidine-3-carbonyl)oxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467441
oxane-4-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467234
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 168931025
6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
CID 166467222

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).