N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid)

C37H45F6N5O7 — CID 171932499

About N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid)

N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171932499) has the molecular formula C37H45F6N5O7 and a molecular weight of 785.78 g/mol. Its IUPAC name is N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171932499
• Molecular Formula: C37H45F6N5O7
• Molecular Weight: 785.78 g/mol
• Exact Mass: 785.32
• IUPAC Name: N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H43N5O3.2C2HF3O2/c1-6-25(39)10-8-7-9-11-30(33-34-20-31(37-33)24-14-12-23(13-15-24)21-38(3)4)36-32(40)19-27-22(2)35-29-17-16-26(41-5)18-28(27)29;2*3-2(4,5)1(6)7/h12-18,20,30,35H,6-11,19,21H2,1-5H3,(H,34,37)(H,36,40);2*(H,6,7)/t30-;;/m0../s1
• InChIKey: QYGJQIBHFLJFSC-ARIINYJRSA-N
• XLogP: 7.53
• TPSA: 177.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.78
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid) (CID 171932499) is N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid) is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QYGJQIBHFLJFSC-ARIINYJRSA-N. The full InChI is InChI=1S/C33H43N5O3.2C2HF3O2/c1-6-25(39)10-8-7-9-11-30(33-34-20-31(37-33)24-14-12-23(13-15-24)21-38(3)4)36-32(40)19-27-22(2)35-29-17-16-26(41-5)18-28(27)29;2*3-2(4,5)1(6)7/h12-18,20,30,35H,6-11,19,21H2,1-5H3,(H,34,37)(H,36,40);2*(H,6,7)/t30-;;/m0../s1.

What are the key properties of N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid)?

N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 785.78 g/mol, XLogP of 7.53, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171932499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).