1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C28H33ClFN3O2 — CID 20662371

IUPAC1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C28H33ClFN3O2/c1-31-25-10-7-21(30)17-24(25)28(26(31)19-35-23-8-5-20(29)6-9-23)27(34)18-32-15-11-22(12-16-32)33-13-3-2-4-14-33/h5-10,17,22H,2-4,11-16,18-19H2,1H3
InChIKeyMDTOIBYFOGGKOE-UHFFFAOYSA-N
MW498.04 g/mol
LogP5.68
Rot. Bonds7

About 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone

1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 20662371) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID20662371
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C28H33ClFN3O2/c1-31-25-10-7-21(30)17-24(25)28(26(31)19-35-23-8-5-20(29)6-9-23)27(34)18-32-15-11-22(12-16-32)33-13-3-2-4-14-33/h5-10,17,22H,2-4,11-16,18-19H2,1H3
InChIKeyMDTOIBYFOGGKOE-UHFFFAOYSA-N
XLogP5.68
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 20662371) is 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone is Cn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2cc(F)ccc21.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is MDTOIBYFOGGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c1-31-25-10-7-21(30)17-24(25)28(26(31)19-35-23-8-5-20(29)6-9-23)27(34)18-32-15-11-22(12-16-32)33-13-3-2-4-14-33/h5-10,17,22H,2-4,11-16,18-19H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 498.04 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 20662371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).