N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide

C38H50N4O4 — CID 174145724

IUPACN-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide
SMILESCC1N(C)C2=C/C(=N\C(=O)C(C)(C)C)C(=C3C(=O)C(c4cc5c(cc4NC(=O)C(C)(C)C)N(C)C(C)C5(C)C)=C3O)C=C2C1(C)C
InChIInChI=1S/C38H50N4O4/c1-19-37(9,10)23-15-21(25(17-27(23)41(19)13)39-33(45)35(3,4)5)29-31(43)30(32(29)44)22-16-24-28(42(14)20(2)38(24,11)12)18-26(22)40-34(46)36(6,7)8/h15-20,43H,1-14H3,(H,39,45)/b30-22?,40-26+
InChIKeyRDWAGYJYFDGFTJ-YOPOTIHDSA-N
MW626.84 g/mol
LogP7.13
Rot. Bonds2

About N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide

N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide (PubChem CID 174145724) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide
PubChem CID174145724
Molecular FormulaC38H50N4O4
Molecular Weight626.84 g/mol
Exact Mass626.38
IUPAC NameN-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide
SMILESCC1N(C)C2=C/C(=N\C(=O)C(C)(C)C)C(=C3C(=O)C(c4cc5c(cc4NC(=O)C(C)(C)C)N(C)C(C)C5(C)C)=C3O)C=C2C1(C)C
InChIInChI=1S/C38H50N4O4/c1-19-37(9,10)23-15-21(25(17-27(23)41(19)13)39-33(45)35(3,4)5)29-31(43)30(32(29)44)22-16-24-28(42(14)20(2)38(24,11)12)18-26(22)40-34(46)36(6,7)8/h15-20,43H,1-14H3,(H,39,45)/b30-22?,40-26+
InChIKeyRDWAGYJYFDGFTJ-YOPOTIHDSA-N
XLogP7.13
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 57.13
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide (CID 174145724) is N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide is CC1N(C)C2=C/C(=N\C(=O)C(C)(C)C)C(=C3C(=O)C(c4cc5c(cc4NC(=O)C(C)(C)C)N(C)C(C)C5(C)C)=C3O)C=C2C1(C)C.
What is the InChIKey of N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide?
The InChIKey is RDWAGYJYFDGFTJ-YOPOTIHDSA-N. The full InChI is InChI=1S/C38H50N4O4/c1-19-37(9,10)23-15-21(25(17-27(23)41(19)13)39-33(45)35(3,4)5)29-31(43)30(32(29)44)22-16-24-28(42(14)20(2)38(24,11)12)18-26(22)40-34(46)36(6,7)8/h15-20,43H,1-14H3,(H,39,45)/b30-22?,40-26+.
What are the key properties of N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide?
N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide has a molecular weight of 626.84 g/mol, XLogP of 7.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 174145724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).