[[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate

C28H35N4O7P — CID 166467397

About [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate

[[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate (PubChem CID 166467397) has the molecular formula C28H35N4O7P and a molecular weight of 570.58 g/mol. Its IUPAC name is [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate
• PubChem CID: 166467397
• Molecular Formula: C28H35N4O7P
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.22
• IUPAC Name: [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate
• SMILES: CN1C=CCC(C(=O)OCOP(=O)(OCOC(=O)C2=CN(C)C=CC2)n2cc(CCN(C)C)c3ccccc32)=C1
• InChI: InChI=1S/C28H35N4O7P/c1-29(2)16-13-22-19-32(26-12-6-5-11-25(22)26)40(35,38-20-36-27(33)23-9-7-14-30(3)17-23)39-21-37-28(34)24-10-8-15-31(4)18-24/h5-8,11-12,14-15,17-19H,9-10,13,16,20-21H2,1-4H3
• InChIKey: PKMNCYPNZILVIY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 102.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate?

The IUPAC name of [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate (CID 166467397) is [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate.

What is the SMILES notation for [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate?

The canonical SMILES for [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate is CN1C=CCC(C(=O)OCOP(=O)(OCOC(=O)C2=CN(C)C=CC2)n2cc(CCN(C)C)c3ccccc32)=C1.

What is the InChIKey of [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate?

The InChIKey is PKMNCYPNZILVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N4O7P/c1-29(2)16-13-22-19-32(26-12-6-5-11-25(22)26)40(35,38-20-36-27(33)23-9-7-14-30(3)17-23)39-21-37-28(34)24-10-8-15-31(4)18-24/h5-8,11-12,14-15,17-19H,9-10,13,16,20-21H2,1-4H3.

What are the key properties of [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate?

[[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate has a molecular weight of 570.58 g/mol, XLogP of 4.20, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 166467397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).