methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C17H18N2O4 — CID 10403360

IUPACmethyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C17H18N2O4/c1-17(2)22-14(15(23-17)16(20)21-3)10-19-9-11(8-18)12-6-4-5-7-13(12)19/h4-7,9,14-15H,10H2,1-3H3/t14-,15+/m0/s1
InChIKeyLTICHVXWHCDVPK-LSDHHAIUSA-N
MW314.34 g/mol
LogP2.21
Rot. Bonds3

About methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10403360) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10403360
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C17H18N2O4/c1-17(2)22-14(15(23-17)16(20)21-3)10-19-9-11(8-18)12-6-4-5-7-13(12)19/h4-7,9,14-15H,10H2,1-3H3/t14-,15+/m0/s1
InChIKeyLTICHVXWHCDVPK-LSDHHAIUSA-N
XLogP2.21
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10403360) is methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1Cn1cc(C#N)c2ccccc21.
What is the InChIKey of methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is LTICHVXWHCDVPK-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17(2)22-14(15(23-17)16(20)21-3)10-19-9-11(8-18)12-6-4-5-7-13(12)19/h4-7,9,14-15H,10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10403360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).