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

C26H26N4O3 — CID 11091496

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3ccc(O)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C26H26N4O3/c1-33-24-7-3-6-22-21(24)15-23(26(32)29-13-12-17-8-10-20(31)11-9-17)30(22)16-18-4-2-5-19(14-18)25(27)28/h2-11,14-15,31H,12-13,16H2,1H3,(H3,27,28)(H,29,32)
InChIKeyXDQPYGTXENDOLI-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.66
Rot. Bonds8

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

1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide (PubChem CID 11091496) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
PubChem CID11091496
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3ccc(O)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C26H26N4O3/c1-33-24-7-3-6-22-21(24)15-23(26(32)29-13-12-17-8-10-20(31)11-9-17)30(22)16-18-4-2-5-19(14-18)25(27)28/h2-11,14-15,31H,12-13,16H2,1H3,(H3,27,28)(H,29,32)
InChIKeyXDQPYGTXENDOLI-UHFFFAOYSA-N
XLogP3.66
TPSA113.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.66
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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Related Compounds

1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
CID 10940660
1-[(3-cyanophenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
CID 10906011
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87992119
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
CID 18327665
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
CID 10918387
N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
CID 10949866
acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 70171565
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
CID 11103488

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide (CID 11091496) is 1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3ccc(O)cc3)cc3c(OC)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide?
The InChIKey is XDQPYGTXENDOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-33-24-7-3-6-22-21(24)15-23(26(32)29-13-12-17-8-10-20(31)11-9-17)30(22)16-18-4-2-5-19(14-18)25(27)28/h2-11,14-15,31H,12-13,16H2,1H3,(H3,27,28)(H,29,32).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.66, 8 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-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide is sourced from PubChem (CID 11091496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).