2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide

C25H24N6O2 — CID 10324144

IUPAC2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide
SMILES[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2Cc2cccc(OCC(N)=O)c2)cc1
InChIInChI=1S/C25H24N6O2/c26-22(32)13-33-18-3-1-2-14(10-18)11-20-19-9-8-17(25(29)30)12-21(19)31-23(20)15-4-6-16(7-5-15)24(27)28/h1-10,12,31H,11,13H2,(H2,26,32)(H3,27,28)(H3,29,30)
InChIKeyPRBHGJQCIMAZIO-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.86
Rot. Bonds8

About 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide

2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide (PubChem CID 10324144) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide
PubChem CID10324144
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide
SMILES[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2Cc2cccc(OCC(N)=O)c2)cc1
InChIInChI=1S/C25H24N6O2/c26-22(32)13-33-18-3-1-2-14(10-18)11-20-19-9-8-17(25(29)30)12-21(19)31-23(20)15-4-6-16(7-5-15)24(27)28/h1-10,12,31H,11,13H2,(H2,26,32)(H3,27,28)(H3,29,30)
InChIKeyPRBHGJQCIMAZIO-UHFFFAOYSA-N
XLogP2.86
TPSA167.85 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 52.86
H-Bond Donors ≤ 56
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 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide (CID 10324144) is 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide is [H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2Cc2cccc(OCC(N)=O)c2)cc1.
What is the InChIKey of 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide?
The InChIKey is PRBHGJQCIMAZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-22(32)13-33-18-3-1-2-14(10-18)11-20-19-9-8-17(25(29)30)12-21(19)31-23(20)15-4-6-16(7-5-15)24(27)28/h1-10,12,31H,11,13H2,(H2,26,32)(H3,27,28)(H3,29,30).
What are the key properties of 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide?
2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide has a molecular weight of 440.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]methyl]phenoxy]acetamide is sourced from PubChem (CID 10324144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).