5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one

C25H27ClN4O4S — CID 166781708

About 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one

5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one (PubChem CID 166781708) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one.

Molecular Properties

• Compound Name: 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one
• PubChem CID: 166781708
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one
• SMILES: CC1CC(NCc2ccncc2OC[C@@H]2COCCO2)=C(c2[nH]c3cccc(Cl)c3c2S)C(=O)N1
• InChI: InChI=1S/C25H27ClN4O4S/c1-14-9-19(22(25(31)29-14)23-24(35)21-17(26)3-2-4-18(21)30-23)28-10-15-5-6-27-11-20(15)34-13-16-12-32-7-8-33-16/h2-6,11,14,16,28,30,35H,7-10,12-13H2,1H3,(H,29,31)/t14?,16-/m0/s1
• InChIKey: DMLGJNLZZHAYDX-WMCAAGNKSA-N
• XLogP: 3.71
• TPSA: 97.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one?

The IUPAC name of 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one (CID 166781708) is 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one.

What is the SMILES notation for 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one?

The canonical SMILES for 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one is CC1CC(NCc2ccncc2OC[C@@H]2COCCO2)=C(c2[nH]c3cccc(Cl)c3c2S)C(=O)N1.

What is the InChIKey of 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one?

The InChIKey is DMLGJNLZZHAYDX-WMCAAGNKSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-14-9-19(22(25(31)29-14)23-24(35)21-17(26)3-2-4-18(21)30-23)28-10-15-5-6-27-11-20(15)34-13-16-12-32-7-8-33-16/h2-6,11,14,16,28,30,35H,7-10,12-13H2,1H3,(H,29,31)/t14?,16-/m0/s1.

What are the key properties of 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one?

5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one has a molecular weight of 515.04 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-3-sulfanyl-1H-indol-2-yl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-2,3-dihydro-1H-pyridin-6-one is sourced from PubChem (CID 166781708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).