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

C26H25N5O2 — CID 11761967

IUPAC(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(COC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C26H25N5O2/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/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)
InChIKeyBKMPNKBWORCDEJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.92
Rot. Bonds7

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

(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate (PubChem CID 11761967) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate.

Molecular Properties

Compound Name(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
PubChem CID11761967
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(COC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C26H25N5O2/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/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)
InChIKeyBKMPNKBWORCDEJ-UHFFFAOYSA-N
XLogP3.92
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The IUPAC name of (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate (CID 11761967) is (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate.
What is the SMILES notation for (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The canonical SMILES for (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate is [H]/N=C(\N)c1cccc(COC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The InChIKey is BKMPNKBWORCDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/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/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30).
What are the key properties of (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate is sourced from PubChem (CID 11761967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).