methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate

C24H28N2O4 — CID 14708767

IUPACmethyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
SMILESCCCCCC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C24H28N2O4/c1-4-5-6-7-23(27)25-20-11-10-17-12-13-26(21(17)15-20)16-19-9-8-18(24(28)30-3)14-22(19)29-2/h8-15H,4-7,16H2,1-3H3,(H,25,27)
InChIKeyXKHIWHDCXCSNHL-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.00
Rot. Bonds9

About methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate

methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate (PubChem CID 14708767) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
PubChem CID14708767
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
SMILESCCCCCC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C24H28N2O4/c1-4-5-6-7-23(27)25-20-11-10-17-12-13-26(21(17)15-20)16-19-9-8-18(24(28)30-3)14-22(19)29-2/h8-15H,4-7,16H2,1-3H3,(H,25,27)
InChIKeyXKHIWHDCXCSNHL-UHFFFAOYSA-N
XLogP5.00
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid
CID 14708686
methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate
CID 14882505
4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626839
methyl 3-(decanoylamino)benzoate
CID 142485980
4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide
CID 14753063
methyl 1-ethylindole-6-carboxylate
CID 22467242
methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 19744318
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
CID 70352931
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate (CID 14708767) is methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate is CCCCCC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)OC)cc3OC)c2c1.
What is the InChIKey of methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate?
The InChIKey is XKHIWHDCXCSNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-5-6-7-23(27)25-20-11-10-17-12-13-26(21(17)15-20)16-19-9-8-18(24(28)30-3)14-22(19)29-2/h8-15H,4-7,16H2,1-3H3,(H,25,27).
What are the key properties of methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate?
methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 408.50 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 14708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).