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

C26H26N6O2 — CID 11762202

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc3c(OC)cccc3n2Cc2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C26H26N6O2/c1-34-23-7-3-6-21-20(23)13-22(32(21)15-17-4-2-5-19(12-17)25(29)30)26(33)31-14-16-8-10-18(11-9-16)24(27)28/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,33)
InChIKeyPXKGLTDMHVKDNJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.20
Rot. Bonds8

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

1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide (PubChem CID 11762202) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide
PubChem CID11762202
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc3c(OC)cccc3n2Cc2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C26H26N6O2/c1-34-23-7-3-6-21-20(23)13-22(32(21)15-17-4-2-5-19(12-17)25(29)30)26(33)31-14-16-8-10-18(11-9-16)24(27)28/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,33)
InChIKeyPXKGLTDMHVKDNJ-UHFFFAOYSA-N
XLogP3.20
TPSA143.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.20
H-Bond Donors ≤ 55
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

[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
CID 446978
N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9829805
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10071127
5-(benzyloxy)-N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 10907552
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10928936
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 10929854
N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 11048452
N,1-bis[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indole-2-carboxamide
CID 11070239
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-1H-indole-2-carboxamide
CID 11091496
Carbazole-3-carboxamide analog 1
CID 46871948
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 90936717

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide (CID 11762202) is 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc3c(OC)cccc3n2Cc2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide?
The InChIKey is PXKGLTDMHVKDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-34-23-7-3-6-21-20(23)13-22(32(21)15-17-4-2-5-19(12-17)25(29)30)26(33)31-14-16-8-10-18(11-9-16)24(27)28/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,33).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carboxamide is sourced from PubChem (CID 11762202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).