ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate

C20H27FN2O4 — CID 69415422

IUPACethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C)c(F)c2n1C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H27FN2O4/c1-7-26-18(24)15-10-14-9-8-12(2)16(21)17(14)23(15)13(3)11-22-19(25)27-20(4,5)6/h8-10,13H,7,11H2,1-6H3,(H,22,25)
InChIKeyLQFBVARIHIMSAC-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.35
Rot. Bonds5

About ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate

ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate (PubChem CID 69415422) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
PubChem CID69415422
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Nameethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C)c(F)c2n1C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H27FN2O4/c1-7-26-18(24)15-10-14-9-8-12(2)16(21)17(14)23(15)13(3)11-22-19(25)27-20(4,5)6/h8-10,13H,7,11H2,1-6H3,(H,22,25)
InChIKeyLQFBVARIHIMSAC-UHFFFAOYSA-N
XLogP4.35
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate?
The IUPAC name of ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate (CID 69415422) is ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate?
The canonical SMILES for ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate is CCOC(=O)c1cc2ccc(C)c(F)c2n1C(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate?
The InChIKey is LQFBVARIHIMSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-7-26-18(24)15-10-14-9-8-12(2)16(21)17(14)23(15)13(3)11-22-19(25)27-20(4,5)6/h8-10,13H,7,11H2,1-6H3,(H,22,25).
What are the key properties of ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate?
ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate is sourced from PubChem (CID 69415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).