4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C23H26F3N5O4S — CID 118062855

About 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062855) has the molecular formula C23H26F3N5O4S and a molecular weight of 525.55 g/mol. Its IUPAC name is 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 118062855
• Molecular Formula: C23H26F3N5O4S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: COc1ccc(C(F)(F)F)cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCCCS(C)(=O)=O)CC3
• InChI: InChI=1S/C23H26F3N5O4S/c1-35-18-7-5-14(23(24,25)26)11-17(18)31-21-19-15-10-13(22(32)27-8-3-9-36(2,33)34)4-6-16(15)30-20(19)28-12-29-21/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,27,32)(H2,28,29,30,31)
• InChIKey: UVUZAYWVHWZATH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062855) is 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1ccc(C(F)(F)F)cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCCCS(C)(=O)=O)CC3.

What is the InChIKey of 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is UVUZAYWVHWZATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4S/c1-35-18-7-5-14(23(24,25)26)11-17(18)31-21-19-15-10-13(22(32)27-8-3-9-36(2,33)34)4-6-16(15)30-20(19)28-12-29-21/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,27,32)(H2,28,29,30,31).

What are the key properties of 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).