2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid

C28H22N4O5 — CID 135528467

IUPAC2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
SMILESNc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)c(Cc3ccccc3)c2n1
InChIInChI=1S/C28H22N4O5/c29-24-10-9-23-27(31-24)21(11-16-5-2-1-3-6-16)26(30-23)22-13-17(14-25(33)34)12-20(28(22)35)18-7-4-8-19(15-18)32(36)37/h1-10,12-13,15,30,35H,11,14H2,(H2,29,31)(H,33,34)
InChIKeyCTNHKQUWTWAAKJ-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.31
Rot. Bonds7

About 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid

2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid (PubChem CID 135528467) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
PubChem CID135528467
Molecular FormulaC28H22N4O5
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Name2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
SMILESNc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)c(Cc3ccccc3)c2n1
InChIInChI=1S/C28H22N4O5/c29-24-10-9-23-27(31-24)21(11-16-5-2-1-3-6-16)26(30-23)22-13-17(14-25(33)34)12-20(28(22)35)18-7-4-8-19(15-18)32(36)37/h1-10,12-13,15,30,35H,11,14H2,(H2,29,31)(H,33,34)
InChIKeyCTNHKQUWTWAAKJ-UHFFFAOYSA-N
XLogP5.31
TPSA155.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid (CID 135528467) is 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid is Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)c(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The InChIKey is CTNHKQUWTWAAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5/c29-24-10-9-23-27(31-24)21(11-16-5-2-1-3-6-16)26(30-23)22-13-17(14-25(33)34)12-20(28(22)35)18-7-4-8-19(15-18)32(36)37/h1-10,12-13,15,30,35H,11,14H2,(H2,29,31)(H,33,34).
What are the key properties of 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid has a molecular weight of 494.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid is sourced from PubChem (CID 135528467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).