1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one

C29H38N2O2 — CID 160614655

About 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one

1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one (PubChem CID 160614655) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one
• PubChem CID: 160614655
• Molecular Formula: C29H38N2O2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.29
• IUPAC Name: 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one
• SMILES: Cc1c(-c2[nH]c3ccc(C4CCC(CC5COC5)CC4)cc3c2C(C)C)cn(C)c(=O)c1C
• InChI: InChI=1S/C29H38N2O2/c1-17(2)27-24-13-23(22-8-6-20(7-9-22)12-21-15-33-16-21)10-11-26(24)30-28(27)25-14-31(5)29(32)19(4)18(25)3/h10-11,13-14,17,20-22,30H,6-9,12,15-16H2,1-5H3
• InChIKey: RFXXXLTVUDXGRG-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one?

The IUPAC name of 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one (CID 160614655) is 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one.

What is the SMILES notation for 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one?

The canonical SMILES for 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one is Cc1c(-c2[nH]c3ccc(C4CCC(CC5COC5)CC4)cc3c2C(C)C)cn(C)c(=O)c1C.

What is the InChIKey of 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one?

The InChIKey is RFXXXLTVUDXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-17(2)27-24-13-23(22-8-6-20(7-9-22)12-21-15-33-16-21)10-11-26(24)30-28(27)25-14-31(5)29(32)19(4)18(25)3/h10-11,13-14,17,20-22,30H,6-9,12,15-16H2,1-5H3.

What are the key properties of 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one?

1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one has a molecular weight of 446.64 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4-trimethyl-5-[5-[4-(oxetan-3-ylmethyl)cyclohexyl]-3-propan-2-yl-1H-indol-2-yl]pyridin-2-one is sourced from PubChem (CID 160614655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).