ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate

C26H24N4O2 — CID 87951269

IUPACethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1cccc(Cc2[nH]cc(-c3ccc(-c4cccnc4)cc3)c2C(=O)OCC)c1
InChIInChI=1S/C26H24N4O2/c1-2-32-26(31)24-22(19-10-8-18(9-11-19)21-7-4-12-29-15-21)16-30-23(24)14-17-5-3-6-20(13-17)25(27)28/h3-13,15-16,30H,2,14H2,1H3,(H3,27,28)
InChIKeyLRQLGIOWIIKLSD-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.80
Rot. Bonds7

About ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate

ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 87951269) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID87951269
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Nameethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1cccc(Cc2[nH]cc(-c3ccc(-c4cccnc4)cc3)c2C(=O)OCC)c1
InChIInChI=1S/C26H24N4O2/c1-2-32-26(31)24-22(19-10-8-18(9-11-19)21-7-4-12-29-15-21)16-30-23(24)14-17-5-3-6-20(13-17)25(27)28/h3-13,15-16,30H,2,14H2,1H3,(H3,27,28)
InChIKeyLRQLGIOWIIKLSD-UHFFFAOYSA-N
XLogP4.80
TPSA104.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate (CID 87951269) is ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate is [H]/N=C(\N)c1cccc(Cc2[nH]cc(-c3ccc(-c4cccnc4)cc3)c2C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is LRQLGIOWIIKLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-32-26(31)24-22(19-10-8-18(9-11-19)21-7-4-12-29-15-21)16-30-23(24)14-17-5-3-6-20(13-17)25(27)28/h3-13,15-16,30H,2,14H2,1H3,(H3,27,28).
What are the key properties of ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 87951269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).