6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one

C27H36N4OS — CID 156561555

IUPAC6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one
SMILESC=C(NCc1c(SC)cc(C)[nH]c1=O)c1c(C)n([C@H](C)C2CCN(C)CC2)c2ccccc12
InChIInChI=1S/C27H36N4OS/c1-17-15-25(33-6)23(27(32)29-17)16-28-18(2)26-20(4)31(24-10-8-7-9-22(24)26)19(3)21-11-13-30(5)14-12-21/h7-10,15,19,21,28H,2,11-14,16H2,1,3-6H3,(H,29,32)/t19-/m1/s1
InChIKeyBEORGYBCKKWWKK-LJQANCHMSA-N
MW464.68 g/mol
LogP5.33
Rot. Bonds7

About 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one

6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one (PubChem CID 156561555) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one
PubChem CID156561555
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one
SMILESC=C(NCc1c(SC)cc(C)[nH]c1=O)c1c(C)n([C@H](C)C2CCN(C)CC2)c2ccccc12
InChIInChI=1S/C27H36N4OS/c1-17-15-25(33-6)23(27(32)29-17)16-28-18(2)26-20(4)31(24-10-8-7-9-22(24)26)19(3)21-11-13-30(5)14-12-21/h7-10,15,19,21,28H,2,11-14,16H2,1,3-6H3,(H,29,32)/t19-/m1/s1
InChIKeyBEORGYBCKKWWKK-LJQANCHMSA-N
XLogP5.33
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one?
The IUPAC name of 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one (CID 156561555) is 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one?
The canonical SMILES for 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one is C=C(NCc1c(SC)cc(C)[nH]c1=O)c1c(C)n([C@H](C)C2CCN(C)CC2)c2ccccc12.
What is the InChIKey of 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one?
The InChIKey is BEORGYBCKKWWKK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-17-15-25(33-6)23(27(32)29-17)16-28-18(2)26-20(4)31(24-10-8-7-9-22(24)26)19(3)21-11-13-30(5)14-12-21/h7-10,15,19,21,28H,2,11-14,16H2,1,3-6H3,(H,29,32)/t19-/m1/s1.
What are the key properties of 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one?
6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one has a molecular weight of 464.68 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[1-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]ethenylamino]methyl]-4-methylsulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 156561555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).