5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid

C18H22N2O5 — CID 164678796

IUPAC5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCc1c(Cc2[nH]c(C=O)c(C)c2C)[nH]c(C(=O)O)c1C
InChIInChI=1S/C18H22N2O5/c1-9-10(2)15(8-21)19-13(9)7-14-12(5-6-16(22)25-4)11(3)17(20-14)18(23)24/h8,19-20H,5-7H2,1-4H3,(H,23,24)
InChIKeyTWLIOSWQPVLTAX-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.48
Rot. Bonds7

About 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid

5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 164678796) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID164678796
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCc1c(Cc2[nH]c(C=O)c(C)c2C)[nH]c(C(=O)O)c1C
InChIInChI=1S/C18H22N2O5/c1-9-10(2)15(8-21)19-13(9)7-14-12(5-6-16(22)25-4)11(3)17(20-14)18(23)24/h8,19-20H,5-7H2,1-4H3,(H,23,24)
InChIKeyTWLIOSWQPVLTAX-UHFFFAOYSA-N
XLogP2.48
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 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) is 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid is COC(=O)CCc1c(Cc2[nH]c(C=O)c(C)c2C)[nH]c(C(=O)O)c1C.
What is the InChIKey of 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is TWLIOSWQPVLTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-9-10(2)15(8-21)19-13(9)7-14-12(5-6-16(22)25-4)11(3)17(20-14)18(23)24/h8,19-20H,5-7H2,1-4H3,(H,23,24).
What are the key properties of 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164678796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).