3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid

C22H23NO4 — CID 25190808

IUPAC3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)O)cc2)cc2ccccc21
InChIInChI=1S/C22H23NO4/c1-22(2,3)27-21(26)23-18-7-5-4-6-17(18)14-19(23)16-11-8-15(9-12-16)10-13-20(24)25/h4-9,11-12,14H,10,13H2,1-3H3,(H,24,25)
InChIKeyMKCFFUAMLVRSKU-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.11
Rot. Bonds4

About 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid

3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid (PubChem CID 25190808) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid
PubChem CID25190808
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)O)cc2)cc2ccccc21
InChIInChI=1S/C22H23NO4/c1-22(2,3)27-21(26)23-18-7-5-4-6-17(18)14-19(23)16-11-8-15(9-12-16)10-13-20(24)25/h4-9,11-12,14H,10,13H2,1-3H3,(H,24,25)
InChIKeyMKCFFUAMLVRSKU-UHFFFAOYSA-N
XLogP5.11
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid (CID 25190808) is 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid is CC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)O)cc2)cc2ccccc21.
What is the InChIKey of 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid?
The InChIKey is MKCFFUAMLVRSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(2,3)27-21(26)23-18-7-5-4-6-17(18)14-19(23)16-11-8-15(9-12-16)10-13-20(24)25/h4-9,11-12,14H,10,13H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid?
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid has a molecular weight of 365.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 25190808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).