1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide

C26H26N4O2 — CID 10071127

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C)cc(C)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C26H26N4O2/c1-16-9-17(2)11-19(10-16)14-29-26(32)23-13-21-22(7-4-8-24(21)31)30(23)15-18-5-3-6-20(12-18)25(27)28/h3-13,31H,14-15H2,1-2H3,(H3,27,28)(H,29,32)
InChIKeyFUDFVURUAYZCCL-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.23
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide (PubChem CID 10071127) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
PubChem CID10071127
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C)cc(C)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C26H26N4O2/c1-16-9-17(2)11-19(10-16)14-29-26(32)23-13-21-22(7-4-8-24(21)31)30(23)15-18-5-3-6-20(12-18)25(27)28/h3-13,31H,14-15H2,1-2H3,(H3,27,28)(H,29,32)
InChIKeyFUDFVURUAYZCCL-UHFFFAOYSA-N
XLogP4.23
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.23
H-Bond Donors ≤ 54
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 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide (CID 10071127) is 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C)cc(C)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The InChIKey is FUDFVURUAYZCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-16-9-17(2)11-19(10-16)14-29-26(32)23-13-21-22(7-4-8-24(21)31)30(23)15-18-5-3-6-20(12-18)25(27)28/h3-13,31H,14-15H2,1-2H3,(H3,27,28)(H,29,32).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 10071127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).