ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C30H31N3O9 — CID 124896739

About ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 124896739) has the molecular formula C30H31N3O9 and a molecular weight of 577.59 g/mol. Its IUPAC name is ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 124896739
• Molecular Formula: C30H31N3O9
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.21
• IUPAC Name: ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc(OC)c3c(c2OC)OCO3)c1O
• InChI: InChI=1S/C30H31N3O9/c1-4-40-30(37)20-14-33-29(36)24(25(20)35)18(19-11-22(38-2)27-28(26(19)39-3)42-15-41-27)12-23(34)31-10-9-16-13-32-21-8-6-5-7-17(16)21/h5-8,11,13-14,18,32H,4,9-10,12,15H2,1-3H3,(H,31,34)(H2,33,35,36)/t18-/m1/s1
• InChIKey: VLVWOEWQYHXJEL-GOSISDBHSA-N
• XLogP: 3.37
• TPSA: 161.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 124896739) is ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc(OC)c3c(c2OC)OCO3)c1O.

What is the InChIKey of ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The InChIKey is VLVWOEWQYHXJEL-GOSISDBHSA-N. The full InChI is InChI=1S/C30H31N3O9/c1-4-40-30(37)20-14-33-29(36)24(25(20)35)18(19-11-22(38-2)27-28(26(19)39-3)42-15-41-27)12-23(34)31-10-9-16-13-32-21-8-6-5-7-17(16)21/h5-8,11,13-14,18,32H,4,9-10,12,15H2,1-3H3,(H,31,34)(H2,33,35,36)/t18-/m1/s1.

What are the key properties of ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 577.59 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 124896739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).