2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide

C38H44F6N4O4 — CID 176582811

IUPAC2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide
SMILESCCCN1C2=CC(=N\C(=O)C(F)(F)F)/C(=C3/C(=O)C(c4cc5c(cc4NC(=O)C(F)(F)F)N(CCC)C(C)(C)C5(C)C)=C3O)C=C2C(C)(C)C1(C)C
InChIInChI=1S/C38H44F6N4O4/c1-11-13-47-25-17-23(45-31(51)37(39,40)41)19(15-21(25)33(3,4)35(47,7)8)27-29(49)28(30(27)50)20-16-22-26(18-24(20)46-32(52)38(42,43)44)48(14-12-2)36(9,10)34(22,5)6/h15-18,49H,11-14H2,1-10H3,(H,45,51)/b28-20+,46-24+
InChIKeyHQDAUNOKRZGBOQ-RHAJPZPSSA-N
MW734.78 g/mol
LogP8.51
Rot. Bonds6

About 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide

2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide (PubChem CID 176582811) has the molecular formula C38H44F6N4O4 and a molecular weight of 734.78 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide
PubChem CID176582811
Molecular FormulaC38H44F6N4O4
Molecular Weight734.78 g/mol
Exact Mass734.33
IUPAC Name2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide
SMILESCCCN1C2=CC(=N\C(=O)C(F)(F)F)/C(=C3/C(=O)C(c4cc5c(cc4NC(=O)C(F)(F)F)N(CCC)C(C)(C)C5(C)C)=C3O)C=C2C(C)(C)C1(C)C
InChIInChI=1S/C38H44F6N4O4/c1-11-13-47-25-17-23(45-31(51)37(39,40)41)19(15-21(25)33(3,4)35(47,7)8)27-29(49)28(30(27)50)20-16-22-26(18-24(20)46-32(52)38(42,43)44)48(14-12-2)36(9,10)34(22,5)6/h15-18,49H,11-14H2,1-10H3,(H,45,51)/b28-20+,46-24+
InChIKeyHQDAUNOKRZGBOQ-RHAJPZPSSA-N
XLogP8.51
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.78
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide (CID 176582811) is 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide is CCCN1C2=CC(=N\C(=O)C(F)(F)F)/C(=C3/C(=O)C(c4cc5c(cc4NC(=O)C(F)(F)F)N(CCC)C(C)(C)C5(C)C)=C3O)C=C2C(C)(C)C1(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide?
The InChIKey is HQDAUNOKRZGBOQ-RHAJPZPSSA-N. The full InChI is InChI=1S/C38H44F6N4O4/c1-11-13-47-25-17-23(45-31(51)37(39,40)41)19(15-21(25)33(3,4)35(47,7)8)27-29(49)28(30(27)50)20-16-22-26(18-24(20)46-32(52)38(42,43)44)48(14-12-2)36(9,10)34(22,5)6/h15-18,49H,11-14H2,1-10H3,(H,45,51)/b28-20+,46-24+.
What are the key properties of 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide?
2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide has a molecular weight of 734.78 g/mol, XLogP of 8.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide is sourced from PubChem (CID 176582811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).