5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H28ClF3N4O4 — CID 87675980

About 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87675980) has the molecular formula C28H28ClF3N4O4 and a molecular weight of 577.00 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87675980
• Molecular Formula: C28H28ClF3N4O4
• Molecular Weight: 577.00 g/mol
• Exact Mass: 576.18
• IUPAC Name: 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)Cc1ccc(NC(=O)c2cc3cc(OCc4ccc(Cl)nc4)ccc3[nH]2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27ClN4O2.C2HF3O2/c1-3-31(4-2)16-18-5-8-21(9-6-18)29-26(32)24-14-20-13-22(10-11-23(20)30-24)33-17-19-7-12-25(27)28-15-19;3-2(4,5)1(6)7/h5-15,30H,3-4,16-17H2,1-2H3,(H,29,32);(H,6,7)
• InChIKey: HZUAJTZSGJRQMQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.00
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87675980) is 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)Cc1ccc(NC(=O)c2cc3cc(OCc4ccc(Cl)nc4)ccc3[nH]2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HZUAJTZSGJRQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2.C2HF3O2/c1-3-31(4-2)16-18-5-8-21(9-6-18)29-26(32)24-14-20-13-22(10-11-23(20)30-24)33-17-19-7-12-25(27)28-15-19;3-2(4,5)1(6)7/h5-15,30H,3-4,16-17H2,1-2H3,(H,29,32);(H,6,7).

What are the key properties of 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?

5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.00 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-chloro-3-pyridinyl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87675980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).