acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate

C28H29N5O4 — CID 70171565

IUPACacetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(COC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C26H25N5O2.C2H4O2/c1-16-5-2-10-22-21(16)13-23(31(22)14-17-6-3-8-19(11-17)24(27)28)26(32)33-15-18-7-4-9-20(12-18)25(29)30;1-2(3)4/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30);1H3,(H,3,4)
InChIKeyZLZBRBUXQKZTDO-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.01
Rot. Bonds7

About acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate

acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate (PubChem CID 70171565) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate.

Molecular Properties

Compound Nameacetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
PubChem CID70171565
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Nameacetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(COC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C26H25N5O2.C2H4O2/c1-16-5-2-10-22-21(16)13-23(31(22)14-17-6-3-8-19(11-17)24(27)28)26(32)33-15-18-7-4-9-20(12-18)25(29)30;1-2(3)4/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30);1H3,(H,3,4)
InChIKeyZLZBRBUXQKZTDO-UHFFFAOYSA-N
XLogP4.01
TPSA168.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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]-4-methylindole-2-carboxamide
CID 10946700
N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
CID 10949866
(3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate
CID 70086957
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70171550
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
CID 11091496
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
CID 18327665
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10864217
3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 10983794

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The IUPAC name of acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate (CID 70171565) is acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate.
What is the SMILES notation for acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The canonical SMILES for acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate is CC(=O)O.[H]/N=C(\N)c1cccc(COC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The InChIKey is ZLZBRBUXQKZTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C2H4O2/c1-16-5-2-10-22-21(16)13-23(31(22)14-17-6-3-8-19(11-17)24(27)28)26(32)33-15-18-7-4-9-20(12-18)25(29)30;1-2(3)4/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30);1H3,(H,3,4).
What are the key properties of acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate is sourced from PubChem (CID 70171565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).