methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid

C23H25FN2O2 — CID 160662497

IUPACmethane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
SMILESC.[2H]C([2H])(C(=O)O)C([2H])([2H])c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C22H21FN2O2.CH4/c1-13(2)22-18(7-8-21(26)27)19-9-14-11-24-12-15(14)10-20(19)25(22)17-5-3-16(23)4-6-17;/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,26,27);1H4/i7D2,8D2;
InChIKeyRLWBXEUQFMADRW-UVSTZUAESA-N
MW384.49 g/mol
LogP5.48
Rot. Bonds5

About methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid

methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid (PubChem CID 160662497) has the molecular formula C23H25FN2O2 and a molecular weight of 384.49 g/mol. Its IUPAC name is methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid.

Molecular Properties

Compound Namemethane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
PubChem CID160662497
Molecular FormulaC23H25FN2O2
Molecular Weight384.49 g/mol
Exact Mass384.22
IUPAC Namemethane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
SMILESC.[2H]C([2H])(C(=O)O)C([2H])([2H])c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C22H21FN2O2.CH4/c1-13(2)22-18(7-8-21(26)27)19-9-14-11-24-12-15(14)10-20(19)25(22)17-5-3-16(23)4-6-17;/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,26,27);1H4/i7D2,8D2;
InChIKeyRLWBXEUQFMADRW-UVSTZUAESA-N
XLogP5.48
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid?
The IUPAC name of methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid (CID 160662497) is methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid.
What is the SMILES notation for methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid?
The canonical SMILES for methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid is C.[2H]C([2H])(C(=O)O)C([2H])([2H])c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3.
What is the InChIKey of methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid?
The InChIKey is RLWBXEUQFMADRW-UVSTZUAESA-N. The full InChI is InChI=1S/C22H21FN2O2.CH4/c1-13(2)22-18(7-8-21(26)27)19-9-14-11-24-12-15(14)10-20(19)25(22)17-5-3-16(23)4-6-17;/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,26,27);1H4/i7D2,8D2;.
What are the key properties of methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid?
methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid has a molecular weight of 384.49 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid is sourced from PubChem (CID 160662497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).