1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide

C25H24N4O3 — CID 10972004

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(O)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C25H24N4O3/c1-32-23-7-3-6-21-20(23)13-22(25(31)28-14-16-8-10-19(30)11-9-16)29(21)15-17-4-2-5-18(12-17)24(26)27/h2-13,30H,14-15H2,1H3,(H3,26,27)(H,28,31)
InChIKeyLYWMYQYMANFBNJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.62
Rot. Bonds7

About 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide (PubChem CID 10972004) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide
PubChem CID10972004
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(O)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C25H24N4O3/c1-32-23-7-3-6-21-20(23)13-22(25(31)28-14-16-8-10-19(30)11-9-16)29(21)15-17-4-2-5-18(12-17)24(26)27/h2-13,30H,14-15H2,1H3,(H3,26,27)(H,28,31)
InChIKeyLYWMYQYMANFBNJ-UHFFFAOYSA-N
XLogP3.62
TPSA113.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide (CID 10972004) is 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(O)cc3)cc3c(OC)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide?
The InChIKey is LYWMYQYMANFBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-32-23-7-3-6-21-20(23)13-22(25(31)28-14-16-8-10-19(30)11-9-16)29(21)15-17-4-2-5-18(12-17)24(26)27/h2-13,30H,14-15H2,1H3,(H3,26,27)(H,28,31).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide is sourced from PubChem (CID 10972004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).