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

C24H22N2O5 — CID 3157599

IUPACmethyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3
InChIKeyRYWFTNOOUZJXNY-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.48
Rot. Bonds6

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

methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 3157599) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID3157599
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3
InChIKeyRYWFTNOOUZJXNY-UHFFFAOYSA-N
XLogP3.48
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

SB 203186
CID 3272300
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
Methyl indole-6-carboxylate
CID 639844
benzyloxycarbonyl-L-tryptophan
CID 101176
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069
N-(4-methoxybenzoyl)tryptophan
CID 2787197
Boc-trp-obzl
CID 10318477
2-benzamido-3-(1H-indol-3-yl)propanoic acid
CID 294891
Methyl 2-[[2-(1-methoxyindol-3-yl)acetyl]amino]benzoate
CID 141490321
3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 3157603
2-Acetylamino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester
CID 10473960
ethyl 3-(pyridin-4-yl)-1H-indole-6-carboxylate
CID 44410730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (CID 3157599) is methyl 4-[3-acetyl-4-hydroxy-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-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is RYWFTNOOUZJXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.48, 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-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 3157599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).