(1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate

C23H35N3O4S — CID 168931075

IUPAC(1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate
SMILESCOc1ccc2c(CCN(C)C)cn(SOCC(C)(C)C(=O)OCC3CN(C)C3)c2c1
InChIInChI=1S/C23H35N3O4S/c1-23(2,22(27)29-15-17-12-25(5)13-17)16-30-31-26-14-18(9-10-24(3)4)20-8-7-19(28-6)11-21(20)26/h7-8,11,14,17H,9-10,12-13,15-16H2,1-6H3
InChIKeyKKIBCQAHUGZSCV-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.31
Rot. Bonds11

About (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate

(1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate (PubChem CID 168931075) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate
PubChem CID168931075
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name(1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate
SMILESCOc1ccc2c(CCN(C)C)cn(SOCC(C)(C)C(=O)OCC3CN(C)C3)c2c1
InChIInChI=1S/C23H35N3O4S/c1-23(2,22(27)29-15-17-12-25(5)13-17)16-30-31-26-14-18(9-10-24(3)4)20-8-7-19(28-6)11-21(20)26/h7-8,11,14,17H,9-10,12-13,15-16H2,1-6H3
InChIKeyKKIBCQAHUGZSCV-UHFFFAOYSA-N
XLogP3.31
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate?
The IUPAC name of (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate (CID 168931075) is (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate.
What is the SMILES notation for (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate?
The canonical SMILES for (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate is COc1ccc2c(CCN(C)C)cn(SOCC(C)(C)C(=O)OCC3CN(C)C3)c2c1.
What is the InChIKey of (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate?
The InChIKey is KKIBCQAHUGZSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-23(2,22(27)29-15-17-12-25(5)13-17)16-30-31-26-14-18(9-10-24(3)4)20-8-7-19(28-6)11-21(20)26/h7-8,11,14,17H,9-10,12-13,15-16H2,1-6H3.
What are the key properties of (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate?
(1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate has a molecular weight of 449.62 g/mol, XLogP of 3.31, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylazetidin-3-yl)methyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 168931075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).