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

C26H22Cl2F3N3O4S — CID 59277182

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl2F3N3O4S/c1-25(2,3)38-23(35)15-34(39(36,37)20-13-17(27)12-18(28)14-20)19-6-7-22-16(11-19)8-10-33(22)24-21(26(29,30)31)5-4-9-32-24/h4-14H,15H2,1-3H3
InChIKeyMXOLMDYIDMGJEG-UHFFFAOYSA-N
MW600.45 g/mol
LogP6.89
Rot. Bonds6

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate (PubChem CID 59277182) has the molecular formula C26H22Cl2F3N3O4S and a molecular weight of 600.45 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate
PubChem CID59277182
Molecular FormulaC26H22Cl2F3N3O4S
Molecular Weight600.45 g/mol
Exact Mass599.07
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl2F3N3O4S/c1-25(2,3)38-23(35)15-34(39(36,37)20-13-17(27)12-18(28)14-20)19-6-7-22-16(11-19)8-10-33(22)24-21(26(29,30)31)5-4-9-32-24/h4-14H,15H2,1-3H3
InChIKeyMXOLMDYIDMGJEG-UHFFFAOYSA-N
XLogP6.89
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.45
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate (CID 59277182) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate?
The InChIKey is MXOLMDYIDMGJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O4S/c1-25(2,3)38-23(35)15-34(39(36,37)20-13-17(27)12-18(28)14-20)19-6-7-22-16(11-19)8-10-33(22)24-21(26(29,30)31)5-4-9-32-24/h4-14H,15H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate has a molecular weight of 600.45 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59277182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).