methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate

C31H34N2O4 — CID 19744308

IUPACmethyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate
SMILESCCC(C(=O)Nc1cc2c(cc1C)c(C)c(C)n2Cc1ccc(C(=O)OC)cc1OC)c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-7-25(22-11-9-8-10-12-22)30(34)32-27-17-28-26(15-19(27)2)20(3)21(4)33(28)18-24-14-13-23(31(35)37-6)16-29(24)36-5/h8-17,25H,7,18H2,1-6H3,(H,32,34)
InChIKeyJHXWKSZJGQSYCU-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.54
Rot. Bonds8

About methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate

methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate (PubChem CID 19744308) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate
PubChem CID19744308
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Namemethyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate
SMILESCCC(C(=O)Nc1cc2c(cc1C)c(C)c(C)n2Cc1ccc(C(=O)OC)cc1OC)c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-7-25(22-11-9-8-10-12-22)30(34)32-27-17-28-26(15-19(27)2)20(3)21(4)33(28)18-24-14-13-23(31(35)37-6)16-29(24)36-5/h8-17,25H,7,18H2,1-6H3,(H,32,34)
InChIKeyJHXWKSZJGQSYCU-UHFFFAOYSA-N
XLogP6.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate 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

methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate
CID 7920421
N-(4-hydroxy-2,5-dimethylphenyl)-2-phenylbutanamide
CID 106834917
N-(2-methoxy-4-methylphenyl)-2-phenylbutanamide
CID 3495763
3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 23365898
2-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)butanamide
CID 119101398
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
CID 7314167
N-[2-methoxy-5-(2-phenylbutanoylamino)phenyl]-3-methylbenzamide
CID 46323234
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 896080
[(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid
CID 166681453
N-[2-methoxy-5-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-methylbenzamide
CID 92869374

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate (CID 19744308) is methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate is CCC(C(=O)Nc1cc2c(cc1C)c(C)c(C)n2Cc1ccc(C(=O)OC)cc1OC)c1ccccc1.
What is the InChIKey of methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate?
The InChIKey is JHXWKSZJGQSYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-7-25(22-11-9-8-10-12-22)30(34)32-27-17-28-26(15-19(27)2)20(3)21(4)33(28)18-24-14-13-23(31(35)37-6)16-29(24)36-5/h8-17,25H,7,18H2,1-6H3,(H,32,34).
What are the key properties of methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate?
methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate has a molecular weight of 498.62 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[2,3,5-trimethyl-6-(2-phenylbutanoylamino)indol-1-yl]methyl]benzoate is sourced from PubChem (CID 19744308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).