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

C27H25FN2O4 — CID 55413065

IUPACmethyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)ccc1OC
InChIInChI=1S/C27H25FN2O4/c1-33-24-13-7-17(15-22(24)27(32)34-2)16-29-25(31)14-12-21-20-5-3-4-6-23(20)30-26(21)18-8-10-19(28)11-9-18/h3-11,13,15,30H,12,14,16H2,1-2H3,(H,29,31)
InChIKeySREWTSAKSLHVBG-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.02
Rot. Bonds8

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

methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate (PubChem CID 55413065) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate
PubChem CID55413065
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Namemethyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)ccc1OC
InChIInChI=1S/C27H25FN2O4/c1-33-24-13-7-17(15-22(24)27(32)34-2)16-29-25(31)14-12-21-20-5-3-4-6-23(20)30-26(21)18-8-10-19(28)11-9-18/h3-11,13,15,30H,12,14,16H2,1-2H3,(H,29,31)
InChIKeySREWTSAKSLHVBG-UHFFFAOYSA-N
XLogP5.02
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083531
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanamide
CID 8869378
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083534
methyl 5-[[4-(1H-indol-3-yl)butanoylamino]methyl]-2-methoxybenzoate
CID 51156523
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-propan-2-ylpropanamide
CID 51229084
methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111230247
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate
CID 86930860
N-butan-2-yl-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanamide
CID 55412331
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-prop-2-enylpropanamide
CID 9076803
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]propanamide
CID 46463974

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate (CID 55413065) is methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)ccc1OC.
What is the InChIKey of methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate?
The InChIKey is SREWTSAKSLHVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-33-24-13-7-17(15-22(24)27(32)34-2)16-29-25(31)14-12-21-20-5-3-4-6-23(20)30-26(21)18-8-10-19(28)11-9-18/h3-11,13,15,30H,12,14,16H2,1-2H3,(H,29,31).
What are the key properties of methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate?
methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate has a molecular weight of 460.51 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 55413065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).