prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate

C26H40N2O4Si — CID 138969607

IUPACprop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)c1cn(C(C)(C)C=C)c2ccccc12
InChIInChI=1S/C26H40N2O4Si/c1-10-16-31-24(30)27-21(18-29)23(32-33(8,9)25(3,4)5)20-17-28(26(6,7)11-2)22-15-13-12-14-19(20)22/h10-15,17,21,23,29H,1-2,16,18H2,3-9H3,(H,27,30)/t21-,23-/m1/s1
InChIKeyCTZVSOYIIYTTOS-FYYLOGMGSA-N
MW472.70 g/mol
LogP5.90
Rot. Bonds10

About prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate

prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate (PubChem CID 138969607) has the molecular formula C26H40N2O4Si and a molecular weight of 472.70 g/mol. Its IUPAC name is prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate
PubChem CID138969607
Molecular FormulaC26H40N2O4Si
Molecular Weight472.70 g/mol
Exact Mass472.28
IUPAC Nameprop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)c1cn(C(C)(C)C=C)c2ccccc12
InChIInChI=1S/C26H40N2O4Si/c1-10-16-31-24(30)27-21(18-29)23(32-33(8,9)25(3,4)5)20-17-28(26(6,7)11-2)22-15-13-12-14-19(20)22/h10-15,17,21,23,29H,1-2,16,18H2,3-9H3,(H,27,30)/t21-,23-/m1/s1
InChIKeyCTZVSOYIIYTTOS-FYYLOGMGSA-N
XLogP5.90
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate (CID 138969607) is prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate is C=CCOC(=O)N[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)c1cn(C(C)(C)C=C)c2ccccc12.
What is the InChIKey of prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate?
The InChIKey is CTZVSOYIIYTTOS-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H40N2O4Si/c1-10-16-31-24(30)27-21(18-29)23(32-33(8,9)25(3,4)5)20-17-28(26(6,7)11-2)22-15-13-12-14-19(20)22/h10-15,17,21,23,29H,1-2,16,18H2,3-9H3,(H,27,30)/t21-,23-/m1/s1.
What are the key properties of prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate?
prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate has a molecular weight of 472.70 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 138969607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).