1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide

C26H26FN5O — CID 11146105

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(N(C)C)cc3)cc3cc(F)ccc32)c1
InChIInChI=1S/C26H26FN5O/c1-31(2)22-9-6-17(7-10-22)15-30-26(33)24-14-20-13-21(27)8-11-23(20)32(24)16-18-4-3-5-19(12-18)25(28)29/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33)
InChIKeyKCIYEKHGUZISEW-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.11
Rot. Bonds7

About 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide (PubChem CID 11146105) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide
PubChem CID11146105
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(N(C)C)cc3)cc3cc(F)ccc32)c1
InChIInChI=1S/C26H26FN5O/c1-31(2)22-9-6-17(7-10-22)15-30-26(33)24-14-20-13-21(27)8-11-23(20)32(24)16-18-4-3-5-19(12-18)25(28)29/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33)
InChIKeyKCIYEKHGUZISEW-UHFFFAOYSA-N
XLogP4.11
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide (CID 11146105) is 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(N(C)C)cc3)cc3cc(F)ccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide?
The InChIKey is KCIYEKHGUZISEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-31(2)22-9-6-17(7-10-22)15-30-26(33)24-14-20-13-21(27)8-11-23(20)32(24)16-18-4-3-5-19(12-18)25(28)29/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide is sourced from PubChem (CID 11146105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).