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

C23H18Cl2N4O2 — CID 10884908

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)Nc3cc(Cl)cc(Cl)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C23H18Cl2N4O2/c24-15-8-16(25)10-17(9-15)28-23(31)20-11-18-19(5-2-6-21(18)30)29(20)12-13-3-1-4-14(7-13)22(26)27/h1-11,30H,12H2,(H3,26,27)(H,28,31)
InChIKeyFPRKQCJSMUAPDV-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.24
Rot. Bonds5

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

1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide (PubChem CID 10884908) has the molecular formula C23H18Cl2N4O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide
PubChem CID10884908
Molecular FormulaC23H18Cl2N4O2
Molecular Weight453.33 g/mol
Exact Mass452.08
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)Nc3cc(Cl)cc(Cl)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C23H18Cl2N4O2/c24-15-8-16(25)10-17(9-15)28-23(31)20-11-18-19(5-2-6-21(18)30)29(20)12-13-3-1-4-14(7-13)22(26)27/h1-11,30H,12H2,(H3,26,27)(H,28,31)
InChIKeyFPRKQCJSMUAPDV-UHFFFAOYSA-N
XLogP5.24
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.24
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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Related Compounds

1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10071127
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
1-[(3-carbamimidoylphenyl)methyl]-N-[(3-chlorophenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10873723
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]-1H-indole-2-carboxamide
CID 10885612
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-{[3-methyl-5-(trifluoromethyl)phenyl]methyl}-1H-indole-2-carboxamide
CID 10896126
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-iodophenyl)methyl]-1H-indole-2-carboxamide
CID 10896662
1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10927859
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1H-indol-2-yl}formamido)methyl]-1-methylquinolin-1-ium
CID 10929909

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide (CID 10884908) is 1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)Nc3cc(Cl)cc(Cl)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide?
The InChIKey is FPRKQCJSMUAPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2/c24-15-8-16(25)10-17(9-15)28-23(31)20-11-18-19(5-2-6-21(18)30)29(20)12-13-3-1-4-14(7-13)22(26)27/h1-11,30H,12H2,(H3,26,27)(H,28,31).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxyindole-2-carboxamide has a molecular weight of 453.33 g/mol, XLogP of 5.24, 5 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-dichlorophenyl)-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 10884908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).