2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

C23H25FN2O3S — CID 18573435

IUPAC2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21
InChIInChI=1S/C23H25FN2O3S/c1-17-8-6-7-13-26(17)23(27)15-25-14-22(19-10-3-5-12-21(19)25)30(28,29)16-18-9-2-4-11-20(18)24/h2-5,9-12,14,17H,6-8,13,15-16H2,1H3
InChIKeyPGAIJTHQANZJLU-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.16
Rot. Bonds5

About 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 18573435) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID18573435
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21
InChIInChI=1S/C23H25FN2O3S/c1-17-8-6-7-13-26(17)23(27)15-25-14-22(19-10-3-5-12-21(19)25)30(28,29)16-18-9-2-4-11-20(18)24/h2-5,9-12,14,17H,6-8,13,15-16H2,1H3
InChIKeyPGAIJTHQANZJLU-UHFFFAOYSA-N
XLogP4.16
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (CID 18573435) is 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is PGAIJTHQANZJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-17-8-6-7-13-26(17)23(27)15-25-14-22(19-10-3-5-12-21(19)25)30(28,29)16-18-9-2-4-11-20(18)24/h2-5,9-12,14,17H,6-8,13,15-16H2,1H3.
What are the key properties of 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 428.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 18573435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).