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

C26H40N2O5Si — CID 138969609

IUPACprop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)c1cn(C(C)(C)[C@@H]2CO2)c2ccccc12
InChIInChI=1S/C26H40N2O5Si/c1-9-14-31-24(30)27-20(16-33-34(7,8)25(2,3)4)23(29)19-15-28(26(5,6)22-17-32-22)21-13-11-10-12-18(19)21/h9-13,15,20,22-23,29H,1,14,16-17H2,2-8H3,(H,27,30)/t20-,22+,23-/m1/s1
InChIKeyOKZAOTSYIFJVKU-AKIFATBCSA-N
MW488.70 g/mol
LogP5.11
Rot. Bonds10

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

prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate (PubChem CID 138969609) has the molecular formula C26H40N2O5Si and a molecular weight of 488.70 g/mol. Its IUPAC name is prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate
PubChem CID138969609
Molecular FormulaC26H40N2O5Si
Molecular Weight488.70 g/mol
Exact Mass488.27
IUPAC Nameprop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)c1cn(C(C)(C)[C@@H]2CO2)c2ccccc12
InChIInChI=1S/C26H40N2O5Si/c1-9-14-31-24(30)27-20(16-33-34(7,8)25(2,3)4)23(29)19-15-28(26(5,6)22-17-32-22)21-13-11-10-12-18(19)21/h9-13,15,20,22-23,29H,1,14,16-17H2,2-8H3,(H,27,30)/t20-,22+,23-/m1/s1
InChIKeyOKZAOTSYIFJVKU-AKIFATBCSA-N
XLogP5.11
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate (CID 138969609) is prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate is C=CCOC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)c1cn(C(C)(C)[C@@H]2CO2)c2ccccc12.
What is the InChIKey of prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate?
The InChIKey is OKZAOTSYIFJVKU-AKIFATBCSA-N. The full InChI is InChI=1S/C26H40N2O5Si/c1-9-14-31-24(30)27-20(16-33-34(7,8)25(2,3)4)23(29)19-15-28(26(5,6)22-17-32-22)21-13-11-10-12-18(19)21/h9-13,15,20,22-23,29H,1,14,16-17H2,2-8H3,(H,27,30)/t20-,22+,23-/m1/s1.
What are the key properties of prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate?
prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate has a molecular weight of 488.70 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 138969609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).