methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate

C30H28N2O7 — CID 124879808

About methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate

methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (PubChem CID 124879808) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
• PubChem CID: 124879808
• Molecular Formula: C30H28N2O7
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.19
• IUPAC Name: methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
• SMILES: COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O
• InChI: InChI=1S/C30H28N2O7/c1-17-12-25(33)28(30(36)32(17)11-10-18-15-31-24-7-5-4-6-20(18)24)21(14-27(34)38-3)23-16-39-26-9-8-19(37-2)13-22(26)29(23)35/h4-9,12-13,15-16,21,31,33H,10-11,14H2,1-3H3/t21-/m1/s1
• InChIKey: WHFJFRJAVQBLHB-OAQYLSRUSA-N
• XLogP: 4.40
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The IUPAC name of methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (CID 124879808) is methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

What is the SMILES notation for methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The canonical SMILES for methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O.

What is the InChIKey of methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The InChIKey is WHFJFRJAVQBLHB-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-17-12-25(33)28(30(36)32(17)11-10-18-15-31-24-7-5-4-6-20(18)24)21(14-27(34)38-3)23-16-39-26-9-8-19(37-2)13-22(26)29(23)35/h4-9,12-13,15-16,21,31,33H,10-11,14H2,1-3H3/t21-/m1/s1.

What are the key properties of methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate has a molecular weight of 528.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 124879808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).