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

C31H33F6N5O6 — CID 117077935

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

N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077935) has the molecular formula C31H33F6N5O6 and a molecular weight of 685.62 g/mol. Its IUPAC name is N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077935
• Molecular Formula: C31H33F6N5O6
• Molecular Weight: 685.62 g/mol
• Exact Mass: 685.23
• IUPAC Name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc([C@@H](C)NC(=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/C27H31N5O2.2C2HF3O2/c1-19(20-6-5-7-23(14-20)34-2)30-27(33)25-18-32(13-12-31-10-3-4-11-31)26-15-21(8-9-24(25)26)22-16-28-29-17-22;2*3-2(4,5)1(6)7/h5-9,14-19H,3-4,10-13H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t19-;;/m1../s1
• InChIKey: AOFFTRAYSSHPNB-JQDLGSOUSA-N
• XLogP: 5.89
• TPSA: 149.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.62
LogP ≤ 5	5.89
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-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077935) is N-[(1R)-1-(3-methoxyphenyl)ethyl]-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-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc([C@@H](C)NC(=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-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AOFFTRAYSSHPNB-JQDLGSOUSA-N. The full InChI is InChI=1S/C27H31N5O2.2C2HF3O2/c1-19(20-6-5-7-23(14-20)34-2)30-27(33)25-18-32(13-12-31-10-3-4-11-31)26-15-21(8-9-24(25)26)22-16-28-29-17-22;2*3-2(4,5)1(6)7/h5-9,14-19H,3-4,10-13H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t19-;;/m1../s1.

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

N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 685.62 g/mol, XLogP of 5.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).