2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid

C27H26N4O3 — CID 170559339

IUPAC2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C2CCC2)c1
InChIInChI=1S/C27H26N4O3/c28-27(29)20-7-3-6-17(13-20)18-11-12-24-22(14-18)23(30-31(24)21-8-4-9-21)16-34-25-10-2-1-5-19(25)15-26(32)33/h1-3,5-7,10-14,21H,4,8-9,15-16H2,(H3,28,29)(H,32,33)
InChIKeyJGVBDKLRZCRNJY-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.92
Rot. Bonds8

About 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170559339) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid
PubChem CID170559339
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C2CCC2)c1
InChIInChI=1S/C27H26N4O3/c28-27(29)20-7-3-6-17(13-20)18-11-12-24-22(14-18)23(30-31(24)21-8-4-9-21)16-34-25-10-2-1-5-19(25)15-26(32)33/h1-3,5-7,10-14,21H,4,8-9,15-16H2,(H3,28,29)(H,32,33)
InChIKeyJGVBDKLRZCRNJY-UHFFFAOYSA-N
XLogP4.92
TPSA114.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.92
H-Bond Donors ≤ 53
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 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid (CID 170559339) is 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C2CCC2)c1.
What is the InChIKey of 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid?
The InChIKey is JGVBDKLRZCRNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c28-27(29)20-7-3-6-17(13-20)18-11-12-24-22(14-18)23(30-31(24)21-8-4-9-21)16-34-25-10-2-1-5-19(25)15-26(32)33/h1-3,5-7,10-14,21H,4,8-9,15-16H2,(H3,28,29)(H,32,33).
What are the key properties of 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid?
2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).