N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

C33H37F3N4O5 — CID 11685960

IUPACN-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)C3CC3)c3ncc(-c4ccccc4)[nH]3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N4O3.C2HF3O2/c1-20-24(25-17-23(38-2)15-16-26(25)33-20)18-30(37)34-27(11-7-4-8-12-29(36)22-13-14-22)31-32-19-28(35-31)21-9-5-3-6-10-21;3-2(4,5)1(6)7/h3,5-6,9-10,15-17,19,22,27,33H,4,7-8,11-14,18H2,1-2H3,(H,32,35)(H,34,37);(H,6,7)/t27-;/m0./s1
InChIKeyYVLFOSUHKSCOSF-YCBFMBTMSA-N
MW626.68 g/mol
LogP6.84
Rot. Bonds13

About N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 11685960) has the molecular formula C33H37F3N4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID11685960
Molecular FormulaC33H37F3N4O5
Molecular Weight626.68 g/mol
Exact Mass626.27
IUPAC NameN-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)C3CC3)c3ncc(-c4ccccc4)[nH]3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N4O3.C2HF3O2/c1-20-24(25-17-23(38-2)15-16-26(25)33-20)18-30(37)34-27(11-7-4-8-12-29(36)22-13-14-22)31-32-19-28(35-31)21-9-5-3-6-10-21;3-2(4,5)1(6)7/h3,5-6,9-10,15-17,19,22,27,33H,4,7-8,11-14,18H2,1-2H3,(H,32,35)(H,34,37);(H,6,7)/t27-;/m0./s1
InChIKeyYVLFOSUHKSCOSF-YCBFMBTMSA-N
XLogP6.84
TPSA137.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 11685960) is N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)C3CC3)c3ncc(-c4ccccc4)[nH]3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YVLFOSUHKSCOSF-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H36N4O3.C2HF3O2/c1-20-24(25-17-23(38-2)15-16-26(25)33-20)18-30(37)34-27(11-7-4-8-12-29(36)22-13-14-22)31-32-19-28(35-31)21-9-5-3-6-10-21;3-2(4,5)1(6)7/h3,5-6,9-10,15-17,19,22,27,33H,4,7-8,11-14,18H2,1-2H3,(H,32,35)(H,34,37);(H,6,7)/t27-;/m0./s1.
What are the key properties of N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.68 g/mol, XLogP of 6.84, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11685960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).