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

C24H20F2N4O2 — CID 11732813

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C24H20F2N4O2/c25-17-8-15(9-18(26)10-17)12-29-24(32)21-11-19-20(5-2-6-22(19)31)30(21)13-14-3-1-4-16(7-14)23(27)28/h1-11,31H,12-13H2,(H3,27,28)(H,29,32)
InChIKeyMQWWPLRRKVLBON-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.89
Rot. Bonds6

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

1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide (PubChem CID 11732813) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide
PubChem CID11732813
Molecular FormulaC24H20F2N4O2
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C24H20F2N4O2/c25-17-8-15(9-18(26)10-17)12-29-24(32)21-11-19-20(5-2-6-22(19)31)30(21)13-14-3-1-4-16(7-14)23(27)28/h1-11,31H,12-13H2,(H3,27,28)(H,29,32)
InChIKeyMQWWPLRRKVLBON-UHFFFAOYSA-N
XLogP3.89
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.89
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-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide (CID 11732813) is 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(F)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide?
The InChIKey is MQWWPLRRKVLBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c25-17-8-15(9-18(26)10-17)12-29-24(32)21-11-19-20(5-2-6-22(19)31)30(21)13-14-3-1-4-16(7-14)23(27)28/h1-11,31H,12-13H2,(H3,27,28)(H,29,32).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 3.89, 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-[(3,5-difluorophenyl)methyl]-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 11732813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).