2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid

C36H41F3N6O5 — CID 16662550

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40N6O3.C2HF3O2/c1-4-16-35-34(42)36-17-8-7-11-30(33-37-21-31(40-33)25-13-12-23-9-5-6-10-24(23)18-25)39-32(41)20-27-22(2)38-29-15-14-26(43-3)19-28(27)29;3-2(4,5)1(6)7/h5-6,9-10,12-15,18-19,21,30,38H,4,7-8,11,16-17,20H2,1-3H3,(H,37,40)(H,39,41)(H2,35,36,42);(H,6,7)/t30-;/m0./s1
InChIKeyLOSJPMTZQVDLRQ-CZCBIWLKSA-N
MW694.76 g/mol
LogP6.94
Rot. Bonds13

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 16662550) has the molecular formula C36H41F3N6O5 and a molecular weight of 694.76 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID16662550
Molecular FormulaC36H41F3N6O5
Molecular Weight694.76 g/mol
Exact Mass694.31
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40N6O3.C2HF3O2/c1-4-16-35-34(42)36-17-8-7-11-30(33-37-21-31(40-33)25-13-12-23-9-5-6-10-24(23)18-25)39-32(41)20-27-22(2)38-29-15-14-26(43-3)19-28(27)29;3-2(4,5)1(6)7/h5-6,9-10,12-15,18-19,21,30,38H,4,7-8,11,16-17,20H2,1-3H3,(H,37,40)(H,39,41)(H2,35,36,42);(H,6,7)/t30-;/m0./s1
InChIKeyLOSJPMTZQVDLRQ-CZCBIWLKSA-N
XLogP6.94
TPSA161.23 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 56.94
H-Bond Donors ≤ 56
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 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid (CID 16662550) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid is CCCNC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LOSJPMTZQVDLRQ-CZCBIWLKSA-N. The full InChI is InChI=1S/C34H40N6O3.C2HF3O2/c1-4-16-35-34(42)36-17-8-7-11-30(33-37-21-31(40-33)25-13-12-23-9-5-6-10-24(23)18-25)39-32(41)20-27-22(2)38-29-15-14-26(43-3)19-28(27)29;3-2(4,5)1(6)7/h5-6,9-10,12-15,18-19,21,30,38H,4,7-8,11,16-17,20H2,1-3H3,(H,37,40)(H,39,41)(H2,35,36,42);(H,6,7)/t30-;/m0./s1.
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid?
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 694.76 g/mol, XLogP of 6.94, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).