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

C25H28N2O4 — CID 23365836

IUPACmethyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2c[nH]c3ccc(NC(=O)CC4CCCC4)cc23)c(OC)c1
InChIInChI=1S/C25H28N2O4/c1-30-23-13-18(25(29)31-2)8-7-17(23)12-19-15-26-22-10-9-20(14-21(19)22)27-24(28)11-16-5-3-4-6-16/h7-10,13-16,26H,3-6,11-12H2,1-2H3,(H,27,28)
InChIKeyAAMUISONQQOGAQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.07
Rot. Bonds7

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

methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate (PubChem CID 23365836) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate
PubChem CID23365836
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2c[nH]c3ccc(NC(=O)CC4CCCC4)cc23)c(OC)c1
InChIInChI=1S/C25H28N2O4/c1-30-23-13-18(25(29)31-2)8-7-17(23)12-19-15-26-22-10-9-20(14-21(19)22)27-24(28)11-16-5-3-4-6-16/h7-10,13-16,26H,3-6,11-12H2,1-2H3,(H,27,28)
InChIKeyAAMUISONQQOGAQ-UHFFFAOYSA-N
XLogP5.07
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate (CID 23365836) is methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2c[nH]c3ccc(NC(=O)CC4CCCC4)cc23)c(OC)c1.
What is the InChIKey of methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate?
The InChIKey is AAMUISONQQOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-30-23-13-18(25(29)31-2)8-7-17(23)12-19-15-26-22-10-9-20(14-21(19)22)27-24(28)11-16-5-3-4-6-16/h7-10,13-16,26H,3-6,11-12H2,1-2H3,(H,27,28).
What are the key properties of methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate?
methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate has a molecular weight of 420.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 23365836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).