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

C23H19N3O3 — CID 10430177

IUPAC2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4ccccc4)c3O)cc2c1
InChIInChI=1S/C23H19N3O3/c24-23(25)15-6-7-19-16(11-15)12-20(26-19)18-9-13(10-21(27)28)8-17(22(18)29)14-4-2-1-3-5-14/h1-9,11-12,26,29H,10H2,(H3,24,25)(H,27,28)
InChIKeyRPLCZJRWXYMODA-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.12
Rot. Bonds5

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

2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid (PubChem CID 10430177) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid
PubChem CID10430177
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4ccccc4)c3O)cc2c1
InChIInChI=1S/C23H19N3O3/c24-23(25)15-6-7-19-16(11-15)12-20(26-19)18-9-13(10-21(27)28)8-17(22(18)29)14-4-2-1-3-5-14/h1-9,11-12,26,29H,10H2,(H3,24,25)(H,27,28)
InChIKeyRPLCZJRWXYMODA-UHFFFAOYSA-N
XLogP4.12
TPSA123.19 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid?
The IUPAC name of 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid (CID 10430177) is 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid?
The canonical SMILES for 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid is [H]/N=C(\N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4ccccc4)c3O)cc2c1.
What is the InChIKey of 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid?
The InChIKey is RPLCZJRWXYMODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c24-23(25)15-6-7-19-16(11-15)12-20(26-19)18-9-13(10-21(27)28)8-17(22(18)29)14-4-2-1-3-5-14/h1-9,11-12,26,29H,10H2,(H3,24,25)(H,27,28).
What are the key properties of 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid?
2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-phenylphenyl]acetic acid is sourced from PubChem (CID 10430177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).