tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate

C26H28F3NO4 — CID 170130132

IUPACtert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)CCc1c(-c2ccc(F)cc2)n(C(=O)OC(C)(C)C)c2c(F)cc(F)cc12
InChIInChI=1S/C26H28F3NO4/c1-25(2,3)33-21(31)12-11-18-19-13-17(28)14-20(29)23(19)30(24(32)34-26(4,5)6)22(18)15-7-9-16(27)10-8-15/h7-10,13-14H,11-12H2,1-6H3
InChIKeyZBLNUXGJUOPUCB-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.78
Rot. Bonds4

About tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate

tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate (PubChem CID 170130132) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
PubChem CID170130132
Molecular FormulaC26H28F3NO4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Nametert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)CCc1c(-c2ccc(F)cc2)n(C(=O)OC(C)(C)C)c2c(F)cc(F)cc12
InChIInChI=1S/C26H28F3NO4/c1-25(2,3)33-21(31)12-11-18-19-13-17(28)14-20(29)23(19)30(24(32)34-26(4,5)6)22(18)15-7-9-16(27)10-8-15/h7-10,13-14H,11-12H2,1-6H3
InChIKeyZBLNUXGJUOPUCB-UHFFFAOYSA-N
XLogP6.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate (CID 170130132) is tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate is CC(C)(C)OC(=O)CCc1c(-c2ccc(F)cc2)n(C(=O)OC(C)(C)C)c2c(F)cc(F)cc12.
What is the InChIKey of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is ZBLNUXGJUOPUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4/c1-25(2,3)33-21(31)12-11-18-19-13-17(28)14-20(29)23(19)30(24(32)34-26(4,5)6)22(18)15-7-9-16(27)10-8-15/h7-10,13-14H,11-12H2,1-6H3.
What are the key properties of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 170130132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).