6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid

C22H21FN2O5 — CID 59846707

IUPAC6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1F)N(C1CCN(C(=O)OCc3ccccc3)CC1)C(=O)C2
InChIInChI=1S/C22H21FN2O5/c23-18-12-19-15(10-17(18)21(27)28)11-20(26)25(19)16-6-8-24(9-7-16)22(29)30-13-14-4-2-1-3-5-14/h1-5,10,12,16H,6-9,11,13H2,(H,27,28)
InChIKeyXSPDAESEMOBFJX-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.21
Rot. Bonds4

About 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid

6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid (PubChem CID 59846707) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
PubChem CID59846707
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1F)N(C1CCN(C(=O)OCc3ccccc3)CC1)C(=O)C2
InChIInChI=1S/C22H21FN2O5/c23-18-12-19-15(10-17(18)21(27)28)11-20(26)25(19)16-6-8-24(9-7-16)22(29)30-13-14-4-2-1-3-5-14/h1-5,10,12,16H,6-9,11,13H2,(H,27,28)
InChIKeyXSPDAESEMOBFJX-UHFFFAOYSA-N
XLogP3.21
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The IUPAC name of 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid (CID 59846707) is 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The canonical SMILES for 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid is O=C(O)c1cc2c(cc1F)N(C1CCN(C(=O)OCc3ccccc3)CC1)C(=O)C2.
What is the InChIKey of 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The InChIKey is XSPDAESEMOBFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c23-18-12-19-15(10-17(18)21(27)28)11-20(26)25(19)16-6-8-24(9-7-16)22(29)30-13-14-4-2-1-3-5-14/h1-5,10,12,16H,6-9,11,13H2,(H,27,28).
What are the key properties of 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid is sourced from PubChem (CID 59846707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).