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Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate

C33H37FN2O4 — CID 156879021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate
SMILESCC(C)c1c(-c2ccc(C(=O)OC(C)(C)C)cc2)c2c(NC(=O)OC(C)(C)C)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C33H37FN2O4/c1-20(2)29-27(21-12-14-22(15-13-21)30(37)39-32(3,4)5)28-25(35-31(38)40-33(6,7)8)10-9-11-26(28)36(29)24-18-16-23(34)17-19-24/h9-20H,1-8H3,(H,35,38)
InChIKeyORLFCXURGJRHTP-UHFFFAOYSA-N
MW544.67 g/mol
LogP8.86
Rot. Bonds5

About Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate

Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate (PubChem CID 156879021) has the molecular formula C33H37FN2O4 and a molecular weight of 544.67 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate.

Molecular Properties

Compound NameTert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate
PubChem CID156879021
Molecular FormulaC33H37FN2O4
Molecular Weight544.67 g/mol
Exact Mass544.27
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate
SMILESCC(C)c1c(-c2ccc(C(=O)OC(C)(C)C)cc2)c2c(NC(=O)OC(C)(C)C)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C33H37FN2O4/c1-20(2)29-27(21-12-14-22(15-13-21)30(37)39-32(3,4)5)28-25(35-31(38)40-33(6,7)8)10-9-11-26(28)36(29)24-18-16-23(34)17-19-24/h9-20H,1-8H3,(H,35,38)
InChIKeyORLFCXURGJRHTP-UHFFFAOYSA-N
XLogP8.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate?
The IUPAC name of Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate (CID 156879021) is tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate.
What is the SMILES notation for Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate?
The canonical SMILES for Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate is CC(C)c1c(-c2ccc(C(=O)OC(C)(C)C)cc2)c2c(NC(=O)OC(C)(C)C)cccc2n1-c1ccc(F)cc1.
What is the InChIKey of Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate?
The InChIKey is ORLFCXURGJRHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O4/c1-20(2)29-27(21-12-14-22(15-13-21)30(37)39-32(3,4)5)28-25(35-31(38)40-33(6,7)8)10-9-11-26(28)36(29)24-18-16-23(34)17-19-24/h9-20H,1-8H3,(H,35,38).
What are the key properties of Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate?
Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate has a molecular weight of 544.67 g/mol, XLogP of 8.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate is sourced from PubChem (CID 156879021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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