methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate

C26H32N2O4 — CID 23365894

IUPACmethyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate
SMILESCCCCC(CC)C(=O)Nc1ccc2[nH]cc(Cc3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C26H32N2O4/c1-5-7-8-17(6-2)25(29)28-21-11-12-23-22(15-21)20(16-27-23)13-18-9-10-19(26(30)32-4)14-24(18)31-3/h9-12,14-17,27H,5-8,13H2,1-4H3,(H,28,29)
InChIKeyYMEQWNQVXTZRAW-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.71
Rot. Bonds10

About methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate

methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate (PubChem CID 23365894) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate
PubChem CID23365894
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namemethyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate
SMILESCCCCC(CC)C(=O)Nc1ccc2[nH]cc(Cc3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C26H32N2O4/c1-5-7-8-17(6-2)25(29)28-21-11-12-23-22(15-21)20(16-27-23)13-18-9-10-19(26(30)32-4)14-24(18)31-3/h9-12,14-17,27H,5-8,13H2,1-4H3,(H,28,29)
InChIKeyYMEQWNQVXTZRAW-UHFFFAOYSA-N
XLogP5.71
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285
methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate
CID 23365836
methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 19744318
methyl 3-methoxy-4-[[5-(3-methylbutylcarbamoyl)-1H-indol-3-yl]methyl]benzoate
CID 10364106
methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate
CID 70474471
2-ethyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]hexanamide
CID 17271853
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-ethylhexanamide
CID 17271856
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
2-ethyl-N-(3-ethylphenyl)hexanamide
CID 2930843
methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
CID 59065563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate (CID 23365894) is methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate is CCCCC(CC)C(=O)Nc1ccc2[nH]cc(Cc3ccc(C(=O)OC)cc3OC)c2c1.
What is the InChIKey of methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate?
The InChIKey is YMEQWNQVXTZRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-5-7-8-17(6-2)25(29)28-21-11-12-23-22(15-21)20(16-27-23)13-18-9-10-19(26(30)32-4)14-24(18)31-3/h9-12,14-17,27H,5-8,13H2,1-4H3,(H,28,29).
What are the key properties of methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate?
methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate has a molecular weight of 436.55 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 23365894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).