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

C31H33F6N5O7 — CID 117077909

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

N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077909) has the molecular formula C31H33F6N5O7 and a molecular weight of 701.62 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077909
• Molecular Formula: C31H33F6N5O7
• Molecular Weight: 701.62 g/mol
• Exact Mass: 701.23
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CN(CCCN2CCOCC2)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/C27H31N5O3.2C2HF3O2/c1-34-24-5-2-4-20(14-24)19-32(9-3-8-31-10-12-35-13-11-31)27(33)26-16-22-7-6-21(15-25(22)30-26)23-17-28-29-18-23;2*3-2(4,5)1(6)7/h2,4-7,14-18,30H,3,8-13,19H2,1H3,(H,28,29);2*(H,6,7)
• InChIKey: FQVDRDLTICOKKF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 161.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.62
LogP ≤ 5	5.20
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-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077909) is N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN(CCCN2CCOCC2)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-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FQVDRDLTICOKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.2C2HF3O2/c1-34-24-5-2-4-20(14-24)19-32(9-3-8-31-10-12-35-13-11-31)27(33)26-16-22-7-6-21(15-25(22)30-26)23-17-28-29-18-23;2*3-2(4,5)1(6)7/h2,4-7,14-18,30H,3,8-13,19H2,1H3,(H,28,29);2*(H,6,7).

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

N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 701.62 g/mol, XLogP of 5.20, 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-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).