methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C26H23Cl2FN4O3 — CID 51030828

About methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 51030828) has the molecular formula C26H23Cl2FN4O3 and a molecular weight of 529.40 g/mol. Its IUPAC name is methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
• PubChem CID: 51030828
• Molecular Formula: C26H23Cl2FN4O3
• Molecular Weight: 529.40 g/mol
• Exact Mass: 528.11
• IUPAC Name: methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
• SMILES: COC(=O)N1CCc2[nH]c3ccc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cc3c2C1
• InChI: InChI=1S/C26H23Cl2FN4O3/c1-13(23-18(27)4-5-19(29)24(23)28)36-22-10-15(11-31-25(22)30)14-3-6-20-16(9-14)17-12-33(26(34)35-2)8-7-21(17)32-20/h3-6,9-11,13,32H,7-8,12H2,1-2H3,(H2,30,31)/t13-/m1/s1
• InChIKey: HHFQMJQQIDJDND-CYBMUJFWSA-N
• XLogP: 6.52
• TPSA: 93.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?

The IUPAC name of methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 51030828) is methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

What is the SMILES notation for methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?

The canonical SMILES for methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is COC(=O)N1CCc2[nH]c3ccc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cc3c2C1.

What is the InChIKey of methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?

The InChIKey is HHFQMJQQIDJDND-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O3/c1-13(23-18(27)4-5-19(29)24(23)28)36-22-10-15(11-31-25(22)30)14-3-6-20-16(9-14)17-12-33(26(34)35-2)8-7-21(17)32-20/h3-6,9-11,13,32H,7-8,12H2,1-2H3,(H2,30,31)/t13-/m1/s1.

What are the key properties of methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?

methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 529.40 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 51030828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).