methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate

C23H30N2O4 — CID 118376032

About methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate

methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate (PubChem CID 118376032) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
• PubChem CID: 118376032
• Molecular Formula: C23H30N2O4
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.22
• IUPAC Name: methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
• SMILES: CCCc1c([C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](C)[C@@H]3CN2)[nH]c2cc(OC)ccc12
• InChI: InChI=1S/C23H30N2O4/c1-5-6-16-15-8-7-14(27-3)9-20(15)25-22(16)21-10-17-18(11-24-21)13(2)29-12-19(17)23(26)28-4/h7-9,12-13,17-18,21,24-25H,5-6,10-11H2,1-4H3/t13-,17-,18-,21-/m0/s1
• InChIKey: MHNMWONXRVVVKR-DGJUNBOTSA-N
• XLogP: 3.87
• TPSA: 72.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?

The IUPAC name of methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate (CID 118376032) is methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate.

What is the SMILES notation for methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?

The canonical SMILES for methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate is CCCc1c([C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](C)[C@@H]3CN2)[nH]c2cc(OC)ccc12.

What is the InChIKey of methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?

The InChIKey is MHNMWONXRVVVKR-DGJUNBOTSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-6-16-15-8-7-14(27-3)9-20(15)25-22(16)21-10-17-18(11-24-21)13(2)29-12-19(17)23(26)28-4/h7-9,12-13,17-18,21,24-25H,5-6,10-11H2,1-4H3/t13-,17-,18-,21-/m0/s1.

What are the key properties of methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?

methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate is sourced from PubChem (CID 118376032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).