4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid

C31H34N2O4 — CID 57322643

IUPAC4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid
SMILESCCCCCC(=O)Nc1ccc2c(c1)c(Cc1cc(C)c(C(=O)O)cc1OC)cn2Cc1ccccc1
InChIInChI=1S/C31H34N2O4/c1-4-5-7-12-30(34)32-25-13-14-28-27(17-25)24(20-33(28)19-22-10-8-6-9-11-22)16-23-15-21(2)26(31(35)36)18-29(23)37-3/h6,8-11,13-15,17-18,20H,4-5,7,12,16,19H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyDOAQKTKTWVGLOP-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.81
Rot. Bonds11

About 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid

4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid (PubChem CID 57322643) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid
PubChem CID57322643
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid
SMILESCCCCCC(=O)Nc1ccc2c(c1)c(Cc1cc(C)c(C(=O)O)cc1OC)cn2Cc1ccccc1
InChIInChI=1S/C31H34N2O4/c1-4-5-7-12-30(34)32-25-13-14-28-27(17-25)24(20-33(28)19-22-10-8-6-9-11-22)16-23-15-21(2)26(31(35)36)18-29(23)37-3/h6,8-11,13-15,17-18,20H,4-5,7,12,16,19H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyDOAQKTKTWVGLOP-UHFFFAOYSA-N
XLogP6.81
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626839
N-(3-benzyl-4-methoxyphenyl)pentanamide
CID 18128166
N-(5-acetamido-2-methoxyphenyl)-2-(1-benzylindol-3-yl)acetamide
CID 16820622
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
2-methyl-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 119240417
2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
CID 119240384
4-amino-N-(3-benzyl-4-methoxyphenyl)butanamide
CID 119274895
N-(3-amino-4-methoxyphenyl)octanamide
CID 43599945
N-(3-amino-4-methoxyphenyl)octadecanamide
CID 11361725
methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 14708767
N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide
CID 91376312
4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119240265

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid?
The IUPAC name of 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid (CID 57322643) is 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid.
What is the SMILES notation for 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid?
The canonical SMILES for 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid is CCCCCC(=O)Nc1ccc2c(c1)c(Cc1cc(C)c(C(=O)O)cc1OC)cn2Cc1ccccc1.
What is the InChIKey of 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid?
The InChIKey is DOAQKTKTWVGLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-4-5-7-12-30(34)32-25-13-14-28-27(17-25)24(20-33(28)19-22-10-8-6-9-11-22)16-23-15-21(2)26(31(35)36)18-29(23)37-3/h6,8-11,13-15,17-18,20H,4-5,7,12,16,19H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid?
4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid has a molecular weight of 498.62 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid is sourced from PubChem (CID 57322643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).