methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate

C18H22N2O4 — CID 23258161

IUPACmethyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(Cc2cc(C(C)=O)c(C)[nH]2)[nH]c(C=O)c1C
InChIInChI=1S/C18H22N2O4/c1-10-14(5-6-18(23)24-4)16(20-17(10)9-21)8-13-7-15(12(3)22)11(2)19-13/h7,9,19-20H,5-6,8H2,1-4H3
InChIKeyGEFOJMHNYQKMRQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.67
Rot. Bonds7

About methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate

methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 23258161) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID23258161
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(Cc2cc(C(C)=O)c(C)[nH]2)[nH]c(C=O)c1C
InChIInChI=1S/C18H22N2O4/c1-10-14(5-6-18(23)24-4)16(20-17(10)9-21)8-13-7-15(12(3)22)11(2)19-13/h7,9,19-20H,5-6,8H2,1-4H3
InChIKeyGEFOJMHNYQKMRQ-UHFFFAOYSA-N
XLogP2.67
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 164678796
methyl 3-[5-formyl-2-[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 15479651
5-[[5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 11295237
methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate
CID 548666
5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 22571039
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate
CID 14409956
methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate
CID 138962847
methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
CID 10540951
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
5-[[5-[5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carbonyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 134869807
5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 14159660

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate (CID 23258161) is methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(Cc2cc(C(C)=O)c(C)[nH]2)[nH]c(C=O)c1C.
What is the InChIKey of methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is GEFOJMHNYQKMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-10-14(5-6-18(23)24-4)16(20-17(10)9-21)8-13-7-15(12(3)22)11(2)19-13/h7,9,19-20H,5-6,8H2,1-4H3.
What are the key properties of methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate?
methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 330.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 23258161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).