ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate

C22H22F2N2O2 — CID 155367665

IUPACethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate
SMILESCCOC(=O)c1c(N2CCCCC2)c2cc(F)c(F)cc2n1-c1ccccc1
InChIInChI=1S/C22H22F2N2O2/c1-2-28-22(27)21-20(25-11-7-4-8-12-25)16-13-17(23)18(24)14-19(16)26(21)15-9-5-3-6-10-15/h3,5-6,9-10,13-14H,2,4,7-8,11-12H2,1H3
InChIKeyDSUXQEPJSBEWRZ-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.08
Rot. Bonds4

About ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate

ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate (PubChem CID 155367665) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate
PubChem CID155367665
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Nameethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate
SMILESCCOC(=O)c1c(N2CCCCC2)c2cc(F)c(F)cc2n1-c1ccccc1
InChIInChI=1S/C22H22F2N2O2/c1-2-28-22(27)21-20(25-11-7-4-8-12-25)16-13-17(23)18(24)14-19(16)26(21)15-9-5-3-6-10-15/h3,5-6,9-10,13-14H,2,4,7-8,11-12H2,1H3
InChIKeyDSUXQEPJSBEWRZ-UHFFFAOYSA-N
XLogP5.08
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
CID 155377036
ethyl 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylate
CID 155377349
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
ethyl 2-oxo-4-piperidin-1-yl-1H-quinoline-3-carboxylate
CID 913206
ethoxyethane;1-phenylpiperidine
CID 174883082
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate
CID 155377277
ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
CID 43841999
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
methyl 4-chloro-5-fluoro-3-morpholin-4-yl-1-phenylindole-2-carboxylate
CID 155377011
butanamide;1-phenylpiperidine
CID 174698826

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate?
The IUPAC name of ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate (CID 155367665) is ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate.
What is the SMILES notation for ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate?
The canonical SMILES for ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate is CCOC(=O)c1c(N2CCCCC2)c2cc(F)c(F)cc2n1-c1ccccc1.
What is the InChIKey of ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate?
The InChIKey is DSUXQEPJSBEWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-2-28-22(27)21-20(25-11-7-4-8-12-25)16-13-17(23)18(24)14-19(16)26(21)15-9-5-3-6-10-15/h3,5-6,9-10,13-14H,2,4,7-8,11-12H2,1H3.
What are the key properties of ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate?
ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-difluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylate is sourced from PubChem (CID 155367665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).