tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H47FN2O2Si — CID 140830353

IUPACtert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c12
InChIInChI=1S/C30H47FN2O2Si/c1-19(2)25-18-33(36(20(3)4,21(5)6)22(7)8)26-13-12-24(28(31)27(25)26)23-14-16-32(17-15-23)29(34)35-30(9,10)11/h12-14,18-22H,15-17H2,1-11H3
InChIKeyYMIYJFMYIZQZLG-UHFFFAOYSA-N
MW514.80 g/mol
LogP8.95
Rot. Bonds6

About tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 140830353) has the molecular formula C30H47FN2O2Si and a molecular weight of 514.80 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID140830353
Molecular FormulaC30H47FN2O2Si
Molecular Weight514.80 g/mol
Exact Mass514.34
IUPAC Nametert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c12
InChIInChI=1S/C30H47FN2O2Si/c1-19(2)25-18-33(36(20(3)4,21(5)6)22(7)8)26-13-12-24(28(31)27(25)26)23-14-16-32(17-15-23)29(34)35-30(9,10)11/h12-14,18-22H,15-17H2,1-11H3
InChIKeyYMIYJFMYIZQZLG-UHFFFAOYSA-N
XLogP8.95
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 140830353) is tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c12.
What is the InChIKey of tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YMIYJFMYIZQZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FN2O2Si/c1-19(2)25-18-33(36(20(3)4,21(5)6)22(7)8)26-13-12-24(28(31)27(25)26)23-14-16-32(17-15-23)29(34)35-30(9,10)11/h12-14,18-22H,15-17H2,1-11H3.
What are the key properties of tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 514.80 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 140830353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).