1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile

C20H15BrFN3O — CID 22671245

IUPAC1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(C3CCCN(c4ccc(Br)cc4F)C3=O)c2c1
InChIInChI=1S/C20H15BrFN3O/c21-15-5-6-17(16(22)11-15)25-8-1-2-18(20(25)26)24-9-7-14-4-3-13(12-23)10-19(14)24/h3-7,9-11,18H,1-2,8H2
InChIKeyLFWGMKMWAPEGGD-UHFFFAOYSA-N
MW412.26 g/mol
LogP4.78
Rot. Bonds2

About 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile

1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile (PubChem CID 22671245) has the molecular formula C20H15BrFN3O and a molecular weight of 412.26 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile
PubChem CID22671245
Molecular FormulaC20H15BrFN3O
Molecular Weight412.26 g/mol
Exact Mass411.04
IUPAC Name1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(C3CCCN(c4ccc(Br)cc4F)C3=O)c2c1
InChIInChI=1S/C20H15BrFN3O/c21-15-5-6-17(16(22)11-15)25-8-1-2-18(20(25)26)24-9-7-14-4-3-13(12-23)10-19(14)24/h3-7,9-11,18H,1-2,8H2
InChIKeyLFWGMKMWAPEGGD-UHFFFAOYSA-N
XLogP4.78
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile?
The IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile (CID 22671245) is 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile.
What is the SMILES notation for 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile?
The canonical SMILES for 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile is N#Cc1ccc2ccn(C3CCCN(c4ccc(Br)cc4F)C3=O)c2c1.
What is the InChIKey of 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile?
The InChIKey is LFWGMKMWAPEGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O/c21-15-5-6-17(16(22)11-15)25-8-1-2-18(20(25)26)24-9-7-14-4-3-13(12-23)10-19(14)24/h3-7,9-11,18H,1-2,8H2.
What are the key properties of 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile?
1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile has a molecular weight of 412.26 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile is sourced from PubChem (CID 22671245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).