1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole

C23H25FN2O2S — CID 20867209

IUPAC1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
SMILESCCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c2ccccc21
InChIInChI=1S/C23H25FN2O2S/c1-4-26-17(3)23(20-7-5-6-8-22(20)26)18-11-13-25(14-12-18)29(27,28)19-9-10-21(24)16(2)15-19/h5-11,15H,4,12-14H2,1-3H3
InChIKeyPSLBUHBDTGHUAQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.90
Rot. Bonds4

About 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole

1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole (PubChem CID 20867209) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
PubChem CID20867209
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
SMILESCCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c2ccccc21
InChIInChI=1S/C23H25FN2O2S/c1-4-26-17(3)23(20-7-5-6-8-22(20)26)18-11-13-25(14-12-18)29(27,28)19-9-10-21(24)16(2)15-19/h5-11,15H,4,12-14H2,1-3H3
InChIKeyPSLBUHBDTGHUAQ-UHFFFAOYSA-N
XLogP4.90
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?
The IUPAC name of 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole (CID 20867209) is 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole.
What is the SMILES notation for 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?
The canonical SMILES for 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole is CCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?
The InChIKey is PSLBUHBDTGHUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-4-26-17(3)23(20-7-5-6-8-22(20)26)18-11-13-25(14-12-18)29(27,28)19-9-10-21(24)16(2)15-19/h5-11,15H,4,12-14H2,1-3H3.
What are the key properties of 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?
1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole has a molecular weight of 412.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole is sourced from PubChem (CID 20867209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).