methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate

C28H34N2O5 — CID 19744318

IUPACmethyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
SMILESCCCCC(CC)C(=O)Nc1ccc2c(C(C)=O)cn(Cc3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C28H34N2O5/c1-6-8-9-19(7-2)27(32)29-22-12-13-23-24(18(3)31)17-30(25(23)15-22)16-21-11-10-20(28(33)35-5)14-26(21)34-4/h10-15,17,19H,6-9,16H2,1-5H3,(H,29,32)
InChIKeyWRPDJDUPOKSCAG-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.84
Rot. Bonds11

About methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate

methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate (PubChem CID 19744318) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
PubChem CID19744318
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namemethyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
SMILESCCCCC(CC)C(=O)Nc1ccc2c(C(C)=O)cn(Cc3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C28H34N2O5/c1-6-8-9-19(7-2)27(32)29-22-12-13-23-24(18(3)31)17-30(25(23)15-22)16-21-11-10-20(28(33)35-5)14-26(21)34-4/h10-15,17,19H,6-9,16H2,1-5H3,(H,29,32)
InChIKeyWRPDJDUPOKSCAG-UHFFFAOYSA-N
XLogP5.84
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate
CID 23365894
4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide
CID 14753063
methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 14708767
methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate
CID 10095304
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate
CID 14882547
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 23365898
4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid
CID 14708686
methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 21380621
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
2-ethyl-N-(3-ethylphenyl)hexanamide
CID 2930843

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate (CID 19744318) is methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate is CCCCC(CC)C(=O)Nc1ccc2c(C(C)=O)cn(Cc3ccc(C(=O)OC)cc3OC)c2c1.
What is the InChIKey of methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate?
The InChIKey is WRPDJDUPOKSCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-6-8-9-19(7-2)27(32)29-22-12-13-23-24(18(3)31)17-30(25(23)15-22)16-21-11-10-20(28(33)35-5)14-26(21)34-4/h10-15,17,19H,6-9,16H2,1-5H3,(H,29,32).
What are the key properties of methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate?
methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 478.59 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 19744318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).