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

C24H21FN4O2 — CID 10927859

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C24H21FN4O2/c25-18-7-2-4-15(11-18)13-28-24(31)21-12-19-20(8-3-9-22(19)30)29(21)14-16-5-1-6-17(10-16)23(26)27/h1-12,30H,13-14H2,(H3,26,27)(H,28,31)
InChIKeyMTNBCPMEMDPUIE-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.75
Rot. Bonds6

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

1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide (PubChem CID 10927859) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide
PubChem CID10927859
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C24H21FN4O2/c25-18-7-2-4-15(11-18)13-28-24(31)21-12-19-20(8-3-9-22(19)30)29(21)14-16-5-1-6-17(10-16)23(26)27/h1-12,30H,13-14H2,(H3,26,27)(H,28,31)
InChIKeyMTNBCPMEMDPUIE-UHFFFAOYSA-N
XLogP3.75
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.75
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-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide (CID 10927859) is 1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(F)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide?
The InChIKey is MTNBCPMEMDPUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c25-18-7-2-4-15(11-18)13-28-24(31)21-12-19-20(8-3-9-22(19)30)29(21)14-16-5-1-6-17(10-16)23(26)27/h1-12,30H,13-14H2,(H3,26,27)(H,28,31).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.75, 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-fluorophenyl)methyl]-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 10927859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).