N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide

C42H59N4O4+ — CID 118099566

IUPACN-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide
SMILESCCCC(C)(C)C(=O)Nc1cc2c(cc1C1=C(O)/C(=c3/cc4c(cc3NC(=O)C(C)(C)CCC)=[N+](C)C(C)C4(C)C)C1=O)C(C)(C)C(C)N2C
InChIInChI=1S/C42H58N4O4/c1-15-17-39(5,6)37(49)43-29-21-31-27(41(9,10)23(3)45(31)13)19-25(29)33-35(47)34(36(33)48)26-20-28-32(46(14)24(4)42(28,11)12)22-30(26)44-38(50)40(7,8)18-16-2/h19-24H,15-18H2,1-14H3,(H2,43,44,47,48,49,50)/p+1
InChIKeyBNNMLCUFBPQYTP-UHFFFAOYSA-O
MW683.96 g/mol
LogP6.84
Rot. Bonds9

About N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide

N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide (PubChem CID 118099566) has the molecular formula C42H59N4O4+ and a molecular weight of 683.96 g/mol. Its IUPAC name is N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide
PubChem CID118099566
Molecular FormulaC42H59N4O4+
Molecular Weight683.96 g/mol
Exact Mass683.45
IUPAC NameN-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide
SMILESCCCC(C)(C)C(=O)Nc1cc2c(cc1C1=C(O)/C(=c3/cc4c(cc3NC(=O)C(C)(C)CCC)=[N+](C)C(C)C4(C)C)C1=O)C(C)(C)C(C)N2C
InChIInChI=1S/C42H58N4O4/c1-15-17-39(5,6)37(49)43-29-21-31-27(41(9,10)23(3)45(31)13)19-25(29)33-35(47)34(36(33)48)26-20-28-32(46(14)24(4)42(28,11)12)22-30(26)44-38(50)40(7,8)18-16-2/h19-24H,15-18H2,1-14H3,(H2,43,44,47,48,49,50)/p+1
InChIKeyBNNMLCUFBPQYTP-UHFFFAOYSA-O
XLogP6.84
TPSA101.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.96
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide?
The IUPAC name of N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide (CID 118099566) is N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide.
What is the SMILES notation for N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide?
The canonical SMILES for N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide is CCCC(C)(C)C(=O)Nc1cc2c(cc1C1=C(O)/C(=c3/cc4c(cc3NC(=O)C(C)(C)CCC)=[N+](C)C(C)C4(C)C)C1=O)C(C)(C)C(C)N2C.
What is the InChIKey of N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide?
The InChIKey is BNNMLCUFBPQYTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H58N4O4/c1-15-17-39(5,6)37(49)43-29-21-31-27(41(9,10)23(3)45(31)13)19-25(29)33-35(47)34(36(33)48)26-20-28-32(46(14)24(4)42(28,11)12)22-30(26)44-38(50)40(7,8)18-16-2/h19-24H,15-18H2,1-14H3,(H2,43,44,47,48,49,50)/p+1.
What are the key properties of N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide?
N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide has a molecular weight of 683.96 g/mol, XLogP of 6.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3E)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide is sourced from PubChem (CID 118099566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).