4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde

C18H22N2O2 — CID 11822645

IUPAC4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(Cc2[nH]c(C)c3c2CCCC3=O)[nH]c(C=O)c1C
InChIInChI=1S/C18H22N2O2/c1-4-12-10(2)16(9-21)20-14(12)8-15-13-6-5-7-17(22)18(13)11(3)19-15/h9,19-20H,4-8H2,1-3H3
InChIKeyMLNUMJAQIGPVBX-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.44
Rot. Bonds4

About 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde

4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 11822645) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde
PubChem CID11822645
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(Cc2[nH]c(C)c3c2CCCC3=O)[nH]c(C=O)c1C
InChIInChI=1S/C18H22N2O2/c1-4-12-10(2)16(9-21)20-14(12)8-15-13-6-5-7-17(22)18(13)11(3)19-15/h9,19-20H,4-8H2,1-3H3
InChIKeyMLNUMJAQIGPVBX-UHFFFAOYSA-N
XLogP3.44
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde (CID 11822645) is 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde is CCc1c(Cc2[nH]c(C)c3c2CCCC3=O)[nH]c(C=O)c1C.
What is the InChIKey of 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is MLNUMJAQIGPVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-12-10(2)16(9-21)20-14(12)8-15-13-6-5-7-17(22)18(13)11(3)19-15/h9,19-20H,4-8H2,1-3H3.
What are the key properties of 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde?
4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 298.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11822645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).