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

C26H26N4O4 — CID 11102544

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(OC)cc(OC)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C26H26N4O4/c1-33-19-10-17(11-20(12-19)34-2)14-29-26(32)23-13-21-22(7-4-8-24(21)31)30(23)15-16-5-3-6-18(9-16)25(27)28/h3-13,31H,14-15H2,1-2H3,(H3,27,28)(H,29,32)
InChIKeyIDZYCWBZDALJHR-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.63
Rot. Bonds8

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

1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide (PubChem CID 11102544) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide
PubChem CID11102544
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(OC)cc(OC)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C26H26N4O4/c1-33-19-10-17(11-20(12-19)34-2)14-29-26(32)23-13-21-22(7-4-8-24(21)31)30(23)15-16-5-3-6-18(9-16)25(27)28/h3-13,31H,14-15H2,1-2H3,(H3,27,28)(H,29,32)
InChIKeyIDZYCWBZDALJHR-UHFFFAOYSA-N
XLogP3.63
TPSA122.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide (CID 11102544) is 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(OC)cc(OC)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The InChIKey is IDZYCWBZDALJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-33-19-10-17(11-20(12-19)34-2)14-29-26(32)23-13-21-22(7-4-8-24(21)31)30(23)15-16-5-3-6-18(9-16)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-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 11102544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).