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

C21H16N4O5 — CID 135431470

IUPAC2-[3-(5-amino-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)cc2n1
InChIInChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
InChIKeyBVBGZXXLVHYBKI-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.72
Rot. Bonds5

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

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid (PubChem CID 135431470) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
PubChem CID135431470
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name2-[3-(5-amino-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)cc2n1
InChIInChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
InChIKeyBVBGZXXLVHYBKI-UHFFFAOYSA-N
XLogP3.72
TPSA155.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.72
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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Related Compounds

2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
CID 135430716
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid
CID 135430914
2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-dihydroxy-5'-nitrobiphenyl-3-yl]-succinic acid
CID 135543057
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-nitrophenyl)phenyl]butanedioic acid
CID 135559105
2-[5-(5-carbamimidoyl-1H-indol-2-yl)-6-hydroxy-3'-nitro-biphenyl-3-yl]-succinic acid
CID 10299929
2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic Acid
CID 9910540
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)phenyl)acetic acid
CID 135490247
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-{[(pyridin-3-ylcarbamoyl)amino]methyl}phenyl)phenyl)acetic acid
CID 135559077
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-hydroxyphenyl)phenyl)acetic acid
CID 135559075
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-phenylphenyl)acetic acid
CID 135559073
5-Aminopyrrolo[3,2-b]pyridine 7
CID 135559074
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-5-{3-[({[2-(dimethylamino)ethyl]carbamoyl}amino)methyl]phenyl}-4-hydroxyphenyl)acetic acid
CID 135559078

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid (CID 135431470) is 2-[3-(5-amino-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-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(5-amino-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)cc2n1.
What is the InChIKey of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The InChIKey is BVBGZXXLVHYBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27).
What are the key properties of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid has a molecular weight of 404.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid is sourced from PubChem (CID 135431470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).