thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate

C21H28N2O6S — CID 168930954

IUPACthian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC3CCSCC3)c2c1
InChIInChI=1S/C21H28N2O6S/c1-22(2)9-6-15-13-23(19-12-17(26-3)4-5-18(15)19)20(24)27-14-28-21(25)29-16-7-10-30-11-8-16/h4-5,12-13,16H,6-11,14H2,1-3H3
InChIKeyJASBHDPILDEIGW-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.74
Rot. Bonds7

About thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate

thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate (PubChem CID 168930954) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate.

Molecular Properties

Compound Namethian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
PubChem CID168930954
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Namethian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC3CCSCC3)c2c1
InChIInChI=1S/C21H28N2O6S/c1-22(2)9-6-15-13-23(19-12-17(26-3)4-5-18(15)19)20(24)27-14-28-21(25)29-16-7-10-30-11-8-16/h4-5,12-13,16H,6-11,14H2,1-3H3
InChIKeyJASBHDPILDEIGW-UHFFFAOYSA-N
XLogP3.74
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
CID 166467685
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930953
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845
thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931136
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931011
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467776
cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
CID 168930996
[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 168931025
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
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 thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The IUPAC name of thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate (CID 168930954) is thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate.
What is the SMILES notation for thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The canonical SMILES for thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate is COc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC3CCSCC3)c2c1.
What is the InChIKey of thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The InChIKey is JASBHDPILDEIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-22(2)9-6-15-13-23(19-12-17(26-3)4-5-18(15)19)20(24)27-14-28-21(25)29-16-7-10-30-11-8-16/h4-5,12-13,16H,6-11,14H2,1-3H3.
What are the key properties of thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 168930954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).