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

C32H36F6N6O6 — CID 117077910

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

N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077910) has the molecular formula C32H36F6N6O6 and a molecular weight of 714.66 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077910
• Molecular Formula: C32H36F6N6O6
• Molecular Weight: 714.66 g/mol
• Exact Mass: 714.26
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CN(CCCN2CCN(C)CC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H34N6O2.2C2HF3O2/c1-32-11-13-33(14-12-32)9-4-10-34(20-21-5-3-6-25(15-21)36-2)28(35)27-17-23-8-7-22(16-26(23)31-27)24-18-29-30-19-24;2*3-2(4,5)1(6)7/h3,5-8,15-19,31H,4,9-14,20H2,1-2H3,(H,29,30);2*(H,6,7)
• InChIKey: KRDJOYFBAGQPKP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 155.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077910) is N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN(CCCN2CCN(C)CC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is KRDJOYFBAGQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2.2C2HF3O2/c1-32-11-13-33(14-12-32)9-4-10-34(20-21-5-3-6-25(15-21)36-2)28(35)27-17-23-8-7-22(16-26(23)31-27)24-18-29-30-19-24;2*3-2(4,5)1(6)7/h3,5-8,15-19,31H,4,9-14,20H2,1-2H3,(H,29,30);2*(H,6,7).

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

N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 714.66 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).