(4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C36H41ClFN3O5 — CID 88994999

About (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88994999) has the molecular formula C36H41ClFN3O5 and a molecular weight of 650.19 g/mol. Its IUPAC name is (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 88994999
• Molecular Formula: C36H41ClFN3O5
• Molecular Weight: 650.19 g/mol
• Exact Mass: 649.27
• IUPAC Name: (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COc1cc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)c(C(C)C)c2C)ccc1OCCCN1CCOCC1
• InChI: InChI=1S/C36H41ClFN3O5/c1-22(2)33-23(3)30(11-8-28(33)38)46-36(42)41-14-12-26-27-21-25(37)7-9-29(27)39-34(26)35(41)24-6-10-31(32(20-24)43-4)45-17-5-13-40-15-18-44-19-16-40/h6-11,20-22,35,39H,5,12-19H2,1-4H3
• InChIKey: NEWUXGVMQQLMQS-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 76.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.19
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 88994999) is (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1cc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)c(C(C)C)c2C)ccc1OCCCN1CCOCC1.

What is the InChIKey of (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is NEWUXGVMQQLMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClFN3O5/c1-22(2)33-23(3)30(11-8-28(33)38)46-36(42)41-14-12-26-27-21-25(37)7-9-29(27)39-34(26)35(41)24-6-10-31(32(20-24)43-4)45-17-5-13-40-15-18-44-19-16-40/h6-11,20-22,35,39H,5,12-19H2,1-4H3.

What are the key properties of (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 650.19 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluoro-2-methyl-3-propan-2-ylphenyl) 6-chloro-1-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88994999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).