methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate

C17H21NO5 — CID 59451360

IUPACmethyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCC3COC(C)(C)OC3)ccc2[nH]1
InChIInChI=1S/C17H21NO5/c1-17(2)22-9-11(10-23-17)8-21-13-4-5-14-12(6-13)7-15(18-14)16(19)20-3/h4-7,11,18H,8-10H2,1-3H3
InChIKeyNTHQBJXIXOMHMD-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.73
Rot. Bonds4

About methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate

methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate (PubChem CID 59451360) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate
PubChem CID59451360
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCC3COC(C)(C)OC3)ccc2[nH]1
InChIInChI=1S/C17H21NO5/c1-17(2)22-9-11(10-23-17)8-21-13-4-5-14-12(6-13)7-15(18-14)16(19)20-3/h4-7,11,18H,8-10H2,1-3H3
InChIKeyNTHQBJXIXOMHMD-UHFFFAOYSA-N
XLogP2.73
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate (CID 59451360) is methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate is COC(=O)c1cc2cc(OCC3COC(C)(C)OC3)ccc2[nH]1.
What is the InChIKey of methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate?
The InChIKey is NTHQBJXIXOMHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2)22-9-11(10-23-17)8-21-13-4-5-14-12(6-13)7-15(18-14)16(19)20-3/h4-7,11,18H,8-10H2,1-3H3.
What are the key properties of methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate?
methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 59451360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).