(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate

C20H28N2O6 — CID 168931262

IUPAC(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(24)27-13-26-18(23)22-12-14(9-10-21(4)5)16-8-7-15(25-6)11-17(16)22/h7-8,11-12H,9-10,13H2,1-6H3
InChIKeyJQSAJTIVBVZYNA-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.65
Rot. Bonds6

About (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate

(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate (PubChem CID 168931262) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
PubChem CID168931262
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(24)27-13-26-18(23)22-12-14(9-10-21(4)5)16-8-7-15(25-6)11-17(16)22/h7-8,11-12H,9-10,13H2,1-6H3
InChIKeyJQSAJTIVBVZYNA-UHFFFAOYSA-N
XLogP3.65
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.65
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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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
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
CID 166467222
thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930954
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930953
thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931136
4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 168930906
thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
CID 166467685
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467171

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate (CID 168931262) is (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate is COc1ccc2c(CCN(C)C)cn(C(=O)OCOC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
The InChIKey is JQSAJTIVBVZYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-20(2,3)28-19(24)27-13-26-18(23)22-12-14(9-10-21(4)5)16-8-7-15(25-6)11-17(16)22/h7-8,11-12H,9-10,13H2,1-6H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate?
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 168931262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).