2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid

C23H20N4O3 — CID 10340940

IUPAC2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(N)c4)c3O)cc2c1
InChIInChI=1S/C23H20N4O3/c24-16-3-1-2-13(10-16)17-6-12(8-21(28)29)7-18(22(17)30)20-11-15-9-14(23(25)26)4-5-19(15)27-20/h1-7,9-11,27,30H,8,24H2,(H3,25,26)(H,28,29)
InChIKeyITEIWWXXJGTIIN-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.70
Rot. Bonds5

About 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid

2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid (PubChem CID 10340940) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid
PubChem CID10340940
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(N)c4)c3O)cc2c1
InChIInChI=1S/C23H20N4O3/c24-16-3-1-2-13(10-16)17-6-12(8-21(28)29)7-18(22(17)30)20-11-15-9-14(23(25)26)4-5-19(15)27-20/h1-7,9-11,27,30H,8,24H2,(H3,25,26)(H,28,29)
InChIKeyITEIWWXXJGTIIN-UHFFFAOYSA-N
XLogP3.70
TPSA149.21 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 53.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid (CID 10340940) is 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid is [H]/N=C(\N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(N)c4)c3O)cc2c1.
What is the InChIKey of 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid?
The InChIKey is ITEIWWXXJGTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-16-3-1-2-13(10-16)17-6-12(8-21(28)29)7-18(22(17)30)20-11-15-9-14(23(25)26)4-5-19(15)27-20/h1-7,9-11,27,30H,8,24H2,(H3,25,26)(H,28,29).
What are the key properties of 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid?
2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 10340940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).