1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H31F6N5O6 — CID 117077691

About 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077691) has the molecular formula C29H31F6N5O6 and a molecular weight of 659.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077691
• Molecular Formula: C29H31F6N5O6
• Molecular Weight: 659.58 g/mol
• Exact Mass: 659.22
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CCNC(=O)c2cn(CCN(C)C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N5O2.2C2HF3O2/c1-29(2)11-12-30-17-23(22-8-7-19(14-24(22)30)20-15-27-28-16-20)25(31)26-10-9-18-5-4-6-21(13-18)32-3;2*3-2(4,5)1(6)7/h4-8,13-17H,9-12H2,1-3H3,(H,26,31)(H,27,28);2*(H,6,7)
• InChIKey: XAVMPMQIDVJFSS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 149.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077691) is 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CCNC(=O)c2cn(CCN(C)C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XAVMPMQIDVJFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.2C2HF3O2/c1-29(2)11-12-30-17-23(22-8-7-19(14-24(22)30)20-15-27-28-16-20)25(31)26-10-9-18-5-4-6-21(13-18)32-3;2*3-2(4,5)1(6)7/h4-8,13-17H,9-12H2,1-3H3,(H,26,31)(H,27,28);2*(H,6,7).

What are the key properties of 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 659.58 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).