tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate

C25H21Cl2F3N4O4S — CID 59276801

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H21Cl2F3N4O4S/c1-24(2,3)38-23(35)13-34(39(36,37)19-10-16(26)9-17(27)11-19)18-4-5-20-15(8-18)6-7-33(20)22-12-21(25(28,29)30)31-14-32-22/h4-12,14H,13H2,1-3H3
InChIKeyZHWAMMWSGLRWPM-UHFFFAOYSA-N
MW601.43 g/mol
LogP6.28
Rot. Bonds6

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate (PubChem CID 59276801) has the molecular formula C25H21Cl2F3N4O4S and a molecular weight of 601.43 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate
PubChem CID59276801
Molecular FormulaC25H21Cl2F3N4O4S
Molecular Weight601.43 g/mol
Exact Mass600.06
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H21Cl2F3N4O4S/c1-24(2,3)38-23(35)13-34(39(36,37)19-10-16(26)9-17(27)11-19)18-4-5-20-15(8-18)6-7-33(20)22-12-21(25(28,29)30)31-14-32-22/h4-12,14H,13H2,1-3H3
InChIKeyZHWAMMWSGLRWPM-UHFFFAOYSA-N
XLogP6.28
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.43
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate (CID 59276801) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate?
The InChIKey is ZHWAMMWSGLRWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O4S/c1-24(2,3)38-23(35)13-34(39(36,37)19-10-16(26)9-17(27)11-19)18-4-5-20-15(8-18)6-7-33(20)22-12-21(25(28,29)30)31-14-32-22/h4-12,14H,13H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate has a molecular weight of 601.43 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59276801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).