3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide

C26H26N6 — CID 91348222

IUPAC3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C/N=C(\C)c2cn(Cc3cccc(/C(N)=N/[H])c3)c3ccccc23)c1
InChIInChI=1S/C26H26N6/c1-17(31-14-18-6-4-8-20(12-18)25(27)28)23-16-32(24-11-3-2-10-22(23)24)15-19-7-5-9-21(13-19)26(29)30/h2-13,16H,14-15H2,1H3,(H3,27,28)(H3,29,30)/b31-17+
InChIKeyUCEUEYRGFVIBSB-KBVAKVRCSA-N
MW422.54 g/mol
LogP4.27
Rot. Bonds7

About 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide

3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide (PubChem CID 91348222) has the molecular formula C26H26N6 and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide
PubChem CID91348222
Molecular FormulaC26H26N6
Molecular Weight422.54 g/mol
Exact Mass422.22
IUPAC Name3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C/N=C(\C)c2cn(Cc3cccc(/C(N)=N/[H])c3)c3ccccc23)c1
InChIInChI=1S/C26H26N6/c1-17(31-14-18-6-4-8-20(12-18)25(27)28)23-16-32(24-11-3-2-10-22(23)24)15-19-7-5-9-21(13-19)26(29)30/h2-13,16H,14-15H2,1H3,(H3,27,28)(H3,29,30)/b31-17+
InChIKeyUCEUEYRGFVIBSB-KBVAKVRCSA-N
XLogP4.27
TPSA117.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.27
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

N-benzyl-1-[1-(2-methylprop-2-enyl)indol-3-yl]ethanimine
CID 11347194
3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride
CID 47002397
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
9-[(3-chlorophenyl)methyl]carbazole-3-carboximidamide
CID 142911101
1-(1-benzylindol-3-yl)ethanimine;propanoic acid
CID 144937842
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
CID 143028132
acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 70171565
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
CID 114274034

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide (CID 91348222) is 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C/N=C(\C)c2cn(Cc3cccc(/C(N)=N/[H])c3)c3ccccc23)c1.
What is the InChIKey of 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide?
The InChIKey is UCEUEYRGFVIBSB-KBVAKVRCSA-N. The full InChI is InChI=1S/C26H26N6/c1-17(31-14-18-6-4-8-20(12-18)25(27)28)23-16-32(24-11-3-2-10-22(23)24)15-19-7-5-9-21(13-19)26(29)30/h2-13,16H,14-15H2,1H3,(H3,27,28)(H3,29,30)/b31-17+.
What are the key properties of 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide?
3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide has a molecular weight of 422.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 91348222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).