methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C28H27FN2O5 — CID 17123873

About methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 17123873) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 17123873
• Molecular Formula: C28H27FN2O5
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.19
• IUPAC Name: methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)C1Cc2c([nH]c3ccc(OC)cc23)C(c2ccc(OC)c(COc3ccccc3F)c2)N1
• InChI: InChI=1S/C28H27FN2O5/c1-33-18-9-10-22-19(13-18)20-14-23(28(32)35-3)31-26(27(20)30-22)16-8-11-24(34-2)17(12-16)15-36-25-7-5-4-6-21(25)29/h4-13,23,26,30-31H,14-15H2,1-3H3
• InChIKey: RVTKKHGFRFJXHP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 81.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 17123873) is methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccc(OC)cc23)C(c2ccc(OC)c(COc3ccccc3F)c2)N1.

What is the InChIKey of methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is RVTKKHGFRFJXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-33-18-9-10-22-19(13-18)20-14-23(28(32)35-3)31-26(27(20)30-22)16-8-11-24(34-2)17(12-16)15-36-25-7-5-4-6-21(25)29/h4-13,23,26,30-31H,14-15H2,1-3H3.

What are the key properties of methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 17123873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).