methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate

C24H23N3O4 — CID 90036123

IUPACmethyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(N)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H23N3O4/c1-14(28)20-21(25)23(29)27(12-11-17-13-26-19-6-4-3-5-18(17)19)22(20)15-7-9-16(10-8-15)24(30)31-2/h3-10,13,22,26H,11-12,25H2,1-2H3
InChIKeyJBBIPAQIPYORNF-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.88
Rot. Bonds6

About methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 90036123) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID90036123
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Namemethyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(N)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H23N3O4/c1-14(28)20-21(25)23(29)27(12-11-17-13-26-19-6-4-3-5-18(17)19)22(20)15-7-9-16(10-8-15)24(30)31-2/h3-10,13,22,26H,11-12,25H2,1-2H3
InChIKeyJBBIPAQIPYORNF-UHFFFAOYSA-N
XLogP2.88
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (CID 90036123) is methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(N)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is JBBIPAQIPYORNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-14(28)20-21(25)23(29)27(12-11-17-13-26-19-6-4-3-5-18(17)19)22(20)15-7-9-16(10-8-15)24(30)31-2/h3-10,13,22,26H,11-12,25H2,1-2H3.
What are the key properties of methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 417.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 90036123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).