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

C23H26N2O2S — CID 12005383

IUPAC1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21
InChIInChI=1S/C23H26N2O2S/c1-4-25-18(3)23(21-7-5-6-8-22(21)25)19-13-15-24(16-14-19)28(26,27)20-11-9-17(2)10-12-20/h5-13H,4,14-16H2,1-3H3
InChIKeyJUXSRXVPINDANM-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.76
Rot. Bonds4

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

1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (PubChem CID 12005383) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
PubChem CID12005383
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21
InChIInChI=1S/C23H26N2O2S/c1-4-25-18(3)23(21-7-5-6-8-22(21)25)19-13-15-24(16-14-19)28(26,27)20-11-9-17(2)10-12-20/h5-13H,4,14-16H2,1-3H3
InChIKeyJUXSRXVPINDANM-UHFFFAOYSA-N
XLogP4.76
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The IUPAC name of 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (CID 12005383) is 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.
What is the SMILES notation for 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The canonical SMILES for 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is CCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The InChIKey is JUXSRXVPINDANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-4-25-18(3)23(21-7-5-6-8-22(21)25)19-13-15-24(16-14-19)28(26,27)20-11-9-17(2)10-12-20/h5-13H,4,14-16H2,1-3H3.
What are the key properties of 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole has a molecular weight of 394.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is sourced from PubChem (CID 12005383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).