tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate

C25H31N3O4S — CID 172609377

IUPACtert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate
SMILESCCOC(=O)CSc1ccc2c(c1)cc(-c1cc(C(C)(C)C)ncn1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C25H31N3O4S/c1-8-31-22(29)14-33-17-9-10-19-16(11-17)12-20(28(19)23(30)32-25(5,6)7)18-13-21(24(2,3)4)27-15-26-18/h9-13,15H,8,14H2,1-7H3
InChIKeyQGESXULFVIHOFI-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate

tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate (PubChem CID 172609377) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate
PubChem CID172609377
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Nametert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate
SMILESCCOC(=O)CSc1ccc2c(c1)cc(-c1cc(C(C)(C)C)ncn1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C25H31N3O4S/c1-8-31-22(29)14-33-17-9-10-19-16(11-17)12-20(28(19)23(30)32-25(5,6)7)18-13-21(24(2,3)4)27-15-26-18/h9-13,15H,8,14H2,1-7H3
InChIKeyQGESXULFVIHOFI-UHFFFAOYSA-N
XLogP5.83
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate
CID 172609062
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
CID 24901814
tert-butyl 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-ethylindole-1-carboxylate
CID 91597714
tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
CID 24902082
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
CID 177047458
tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
CID 58346892
ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
CID 54979960
tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 68743602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate (CID 172609377) is tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate is CCOC(=O)CSc1ccc2c(c1)cc(-c1cc(C(C)(C)C)ncn1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate?
The InChIKey is QGESXULFVIHOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-8-31-22(29)14-33-17-9-10-19-16(11-17)12-20(28(19)23(30)32-25(5,6)7)18-13-21(24(2,3)4)27-15-26-18/h9-13,15H,8,14H2,1-7H3.
What are the key properties of tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate?
tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate is sourced from PubChem (CID 172609377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).