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

C21H28N2O7 — CID 168930953

IUPACoxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC3CCOCC3)c2c1
InChIInChI=1S/C21H28N2O7/c1-22(2)9-6-15-13-23(19-12-17(26-3)4-5-18(15)19)20(24)28-14-29-21(25)30-16-7-10-27-11-8-16/h4-5,12-13,16H,6-11,14H2,1-3H3
InChIKeyLNJACSYTLKZLCW-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.03
Rot. Bonds7

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

oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate (PubChem CID 168930953) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
PubChem CID168930953
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Nameoxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC3CCOCC3)c2c1
InChIInChI=1S/C21H28N2O7/c1-22(2)9-6-15-13-23(19-12-17(26-3)4-5-18(15)19)20(24)28-14-29-21(25)30-16-7-10-27-11-8-16/h4-5,12-13,16H,6-11,14H2,1-3H3
InChIKeyLNJACSYTLKZLCW-UHFFFAOYSA-N
XLogP3.03
TPSA88.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.03
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]-6-methoxyindole-1-carboxylate
CID 168930954
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467776
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845
thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
CID 166467685
(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
thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931136
oxane-4-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467234
cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
CID 168930996
oxan-4-yl 3-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]sulfonyloxy-2,2-dimethylpropanoate
CID 167306966
[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 168931025

Frequently Asked Questions

What is the IUPAC name of oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The IUPAC name of oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate (CID 168930953) is oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate.
What is the SMILES notation for oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The canonical SMILES for oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate is COc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC3CCOCC3)c2c1.
What is the InChIKey of oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The InChIKey is LNJACSYTLKZLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-22(2)9-6-15-13-23(19-12-17(26-3)4-5-18(15)19)20(24)28-14-29-21(25)30-16-7-10-27-11-8-16/h4-5,12-13,16H,6-11,14H2,1-3H3.
What are the key properties of oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 168930953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).