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

C30H31F6N5O6 — CID 117077932

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

N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077932) has the molecular formula C30H31F6N5O6 and a molecular weight of 671.60 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077932
• Molecular Formula: C30H31F6N5O6
• Molecular Weight: 671.60 g/mol
• Exact Mass: 671.22
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CNC(=O)c2cn(CCN3CCCC3)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N5O2.2C2HF3O2/c1-33-22-6-4-5-19(13-22)15-27-26(32)24-18-31(12-11-30-9-2-3-10-30)25-14-20(7-8-23(24)25)21-16-28-29-17-21;2*3-2(4,5)1(6)7/h4-8,13-14,16-18H,2-3,9-12,15H2,1H3,(H,27,32)(H,28,29);2*(H,6,7)
• InChIKey: LKFKKXFXHMTXOC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 149.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	5.33
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 N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077932) is N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CNC(=O)c2cn(CCN3CCCC3)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 N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LKFKKXFXHMTXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.2C2HF3O2/c1-33-22-6-4-5-19(13-22)15-27-26(32)24-18-31(12-11-30-9-2-3-10-30)25-14-20(7-8-23(24)25)21-16-28-29-17-21;2*3-2(4,5)1(6)7/h4-8,13-14,16-18H,2-3,9-12,15H2,1H3,(H,27,32)(H,28,29);2*(H,6,7).

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

N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 671.60 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).