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

C21H24N2O7 — CID 15479651

IUPACmethyl 3-[5-formyl-2-[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C(=O)c2[nH]c(C=O)c(C)c2CCC(=O)OC)[nH]c(C=O)c1C
InChIInChI=1S/C21H24N2O7/c1-11-13(5-7-17(26)29-3)19(22-15(11)9-24)21(28)20-14(6-8-18(27)30-4)12(2)16(10-25)23-20/h9-10,22-23H,5-8H2,1-4H3
InChIKeyMABRRBIHJQIVQE-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.03
Rot. Bonds10

About 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

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 (PubChem CID 15479651) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[5-formyl-2-[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID15479651
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Namemethyl 3-[5-formyl-2-[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C(=O)c2[nH]c(C=O)c(C)c2CCC(=O)OC)[nH]c(C=O)c1C
InChIInChI=1S/C21H24N2O7/c1-11-13(5-7-17(26)29-3)19(22-15(11)9-24)21(28)20-14(6-8-18(27)30-4)12(2)16(10-25)23-20/h9-10,22-23H,5-8H2,1-4H3
InChIKeyMABRRBIHJQIVQE-UHFFFAOYSA-N
XLogP2.03
TPSA135.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 22571039
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
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
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
CID 23258161
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate
CID 15806301
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
methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
CID 10540951
methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 617096
methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate
CID 14409956
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10668134

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCc1c(C(=O)c2[nH]c(C=O)c(C)c2CCC(=O)OC)[nH]c(C=O)c1C.
What is the InChIKey of 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?
The InChIKey is MABRRBIHJQIVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-11-13(5-7-17(26)29-3)19(22-15(11)9-24)21(28)20-14(6-8-18(27)30-4)12(2)16(10-25)23-20/h9-10,22-23H,5-8H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 416.43 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15479651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).