tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate

C36H43F3N4O5Si — CID 67538122

IUPACtert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2nccc(Oc3ccc4c(ccn4C(=O)Nc4cc(CO[Si](C)(C)C(C)(C)C)cc(C(F)(F)F)c4)c3)c2CN1
InChIInChI=1S/C36H43F3N4O5Si/c1-34(2,3)48-32(44)29-19-28-27(20-41-29)31(11-13-40-28)47-26-9-10-30-23(17-26)12-14-43(30)33(45)42-25-16-22(15-24(18-25)36(37,38)39)21-46-49(7,8)35(4,5)6/h9-18,29,41H,19-21H2,1-8H3,(H,42,45)
InChIKeyQSIGFUQRLXRWJH-UHFFFAOYSA-N
MW696.84 g/mol
LogP8.81
Rot. Bonds7

About tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate

tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate (PubChem CID 67538122) has the molecular formula C36H43F3N4O5Si and a molecular weight of 696.84 g/mol. Its IUPAC name is tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate
PubChem CID67538122
Molecular FormulaC36H43F3N4O5Si
Molecular Weight696.84 g/mol
Exact Mass696.30
IUPAC Nametert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2nccc(Oc3ccc4c(ccn4C(=O)Nc4cc(CO[Si](C)(C)C(C)(C)C)cc(C(F)(F)F)c4)c3)c2CN1
InChIInChI=1S/C36H43F3N4O5Si/c1-34(2,3)48-32(44)29-19-28-27(20-41-29)31(11-13-40-28)47-26-9-10-30-23(17-26)12-14-43(30)33(45)42-25-16-22(15-24(18-25)36(37,38)39)21-46-49(7,8)35(4,5)6/h9-18,29,41H,19-21H2,1-8H3,(H,42,45)
InChIKeyQSIGFUQRLXRWJH-UHFFFAOYSA-N
XLogP8.81
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59394706
N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 59394545
5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394590
5-[(2-amino-4-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 70877308
5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394425
5-[2-[2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394583
5-[[2-[(2-hydroxyethylamino)methyl]-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394192
1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid
CID 142709591
5-[[(6S)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
CID 59394725
tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 58902364
N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[6-(tetrazol-1-ylmethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394558
5-[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate (CID 67538122) is tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate is CC(C)(C)OC(=O)C1Cc2nccc(Oc3ccc4c(ccn4C(=O)Nc4cc(CO[Si](C)(C)C(C)(C)C)cc(C(F)(F)F)c4)c3)c2CN1.
What is the InChIKey of tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate?
The InChIKey is QSIGFUQRLXRWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N4O5Si/c1-34(2,3)48-32(44)29-19-28-27(20-41-29)31(11-13-40-28)47-26-9-10-30-23(17-26)12-14-43(30)33(45)42-25-16-22(15-24(18-25)36(37,38)39)21-46-49(7,8)35(4,5)6/h9-18,29,41H,19-21H2,1-8H3,(H,42,45).
What are the key properties of tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate?
tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate has a molecular weight of 696.84 g/mol, XLogP of 8.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 67538122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).