(E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid

C29H35F3N2O4S — CID 159437596

IUPAC(E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1cccs1)C(=O)C[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N2O2S.C2HF3O2/c28-24(19-23-10-6-16-32-23)26(30)18-21(17-20-7-2-1-3-8-20)12-13-27(31)29-15-14-22-9-4-5-11-25(22)29;3-2(4,5)1(6)7/h4-6,9-13,16,20-21,24H,1-3,7-8,14-15,17-19,28H2;(H,6,7)/b13-12+;/t21-,24+;/m1./s1
InChIKeyLKJXIBRKJIMRNZ-MKRGDINCSA-N
MW564.67 g/mol
LogP5.94
Rot. Bonds9

About (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid

(E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 159437596) has the molecular formula C29H35F3N2O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
PubChem CID159437596
Molecular FormulaC29H35F3N2O4S
Molecular Weight564.67 g/mol
Exact Mass564.23
IUPAC Name(E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1cccs1)C(=O)C[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N2O2S.C2HF3O2/c28-24(19-23-10-6-16-32-23)26(30)18-21(17-20-7-2-1-3-8-20)12-13-27(31)29-15-14-22-9-4-5-11-25(22)29;3-2(4,5)1(6)7/h4-6,9-13,16,20-21,24H,1-3,7-8,14-15,17-19,28H2;(H,6,7)/b13-12+;/t21-,24+;/m1./s1
InChIKeyLKJXIBRKJIMRNZ-MKRGDINCSA-N
XLogP5.94
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,4R,7S)-7-amino-1-(2,3-dihydroindol-1-yl)-4-(2-phenylethyl)non-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 158497033
(2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid
CID 67774164
(2S)-2-amino-N-[(E,4S)-1-(1,3-dihydroisoindol-2-yl)-6,6-dimethyl-1-oxohept-2-en-4-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 67773469
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 140583718
[(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67774425
(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
CID 67772918
3-cyclohexyl-2-(2,3-dihydroindole-1-carbonylamino)propanoic acid
CID 166748735
(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)oct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 161353608
2-amino-N-[1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]-3-methylbutanamide
CID 77352381
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 158965671

Frequently Asked Questions

What is the IUPAC name of (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid (CID 159437596) is (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid is N[C@@H](Cc1cccs1)C(=O)C[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is LKJXIBRKJIMRNZ-MKRGDINCSA-N. The full InChI is InChI=1S/C27H34N2O2S.C2HF3O2/c28-24(19-23-10-6-16-32-23)26(30)18-21(17-20-7-2-1-3-8-20)12-13-27(31)29-15-14-22-9-4-5-11-25(22)29;3-2(4,5)1(6)7/h4-6,9-13,16,20-21,24H,1-3,7-8,14-15,17-19,28H2;(H,6,7)/b13-12+;/t21-,24+;/m1./s1.
What are the key properties of (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid?
(E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 564.67 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159437596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).