3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H25FN2O5 — CID 170880497

IUPAC3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCn1c(Oc2ccc(F)cc2)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C23H25FN2O5/c1-23(2,3)31-22(29)25-18(21(27)28)13-17-16-7-5-6-8-19(16)26(4)20(17)30-15-11-9-14(24)10-12-15/h5-12,18H,13H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyYQFQDQFAWPJDKD-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.63
Rot. Bonds6

About 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880497) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880497
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCn1c(Oc2ccc(F)cc2)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C23H25FN2O5/c1-23(2,3)31-22(29)25-18(21(27)28)13-17-16-7-5-6-8-19(16)26(4)20(17)30-15-11-9-14(24)10-12-15/h5-12,18H,13H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyYQFQDQFAWPJDKD-UHFFFAOYSA-N
XLogP4.63
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881495
3-[2-(4-methylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880515
3-(2-methylnaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880788
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880497) is 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cn1c(Oc2ccc(F)cc2)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21.
What is the InChIKey of 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YQFQDQFAWPJDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-23(2,3)31-22(29)25-18(21(27)28)13-17-16-7-5-6-8-19(16)26(4)20(17)30-15-11-9-14(24)10-12-15/h5-12,18H,13H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 428.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).