2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid

C₁₁₇H₈₇N₁₃O₁₅ — CID 158941945

About 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid

2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid (PubChem CID 158941945) has the molecular formula C₁₁₇H₈₇N₁₃O₁₅ and a molecular weight of 1915.06 g/mol. Its IUPAC name is 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid
• PubChem CID: 158941945
• Molecular Formula: C₁₁₇H₈₇N₁₃O₁₅
• Molecular Weight: 1915.06 g/mol
• Exact Mass: 1913.64
• IUPAC Name: 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid
• SMILES: O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CNc2ccccc2-3)ccc1O.O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2NCc2ccccc2-3)ccc1O.O=C(O)c1cc(-n2c(-c3cccnn3)cc3c2CCc2ccccc2-3)ccc1O.O=C(O)c1cc(-n2c(-c3ccncn3)cc3c2CCc2ccccc2-3)ccc1O.O=C(O)c1cc(-n2c(-c3cnccn3)cc3c2CCc2ccccc2-3)ccc1O
• InChI: InChI=1S/2C24H18N2O3.3C23H17N3O3/c27-23-11-10-16(12-19(23)24(28)29)26-21(15-6-2-1-3-7-15)13-18-17-8-4-5-9-20(17)25-14-22(18)26;27-22-11-10-17(12-20(22)24(28)29)26-21(15-6-2-1-3-7-15)13-19-18-9-5-4-8-16(18)14-25-23(19)26;27-22-10-8-15(12-18(22)23(28)29)26-20-9-7-14-4-1-2-5-16(14)17(20)13-21(26)19-6-3-11-24-25-19;27-22-8-6-15(11-18(22)23(28)29)26-20-7-5-14-3-1-2-4-16(14)17(20)12-21(26)19-13-24-9-10-25-19;27-22-8-6-15(11-18(22)23(28)29)26-20-7-5-14-3-1-2-4-16(14)17(20)12-21(26)19-9-10-24-13-25-19/h2*1-13,25,27H,14H2,(H,28,29);1-6,8,10-13,27H,7,9H2,(H,28,29);2*1-4,6,8-13,27H,5,7H2,(H,28,29)
• InChIKey: JKIZJCTXEKGZKC-UHFFFAOYSA-N
• XLogP: 22.59
• TPSA: 413.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.06
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid?

The IUPAC name of 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid (CID 158941945) is 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid.

What is the SMILES notation for 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid?

The canonical SMILES for 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid is O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CNc2ccccc2-3)ccc1O.O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2NCc2ccccc2-3)ccc1O.O=C(O)c1cc(-n2c(-c3cccnn3)cc3c2CCc2ccccc2-3)ccc1O.O=C(O)c1cc(-n2c(-c3ccncn3)cc3c2CCc2ccccc2-3)ccc1O.O=C(O)c1cc(-n2c(-c3cnccn3)cc3c2CCc2ccccc2-3)ccc1O.

What is the InChIKey of 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid?

The InChIKey is JKIZJCTXEKGZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18N2O3.3C23H17N3O3/c27-23-11-10-16(12-19(23)24(28)29)26-21(15-6-2-1-3-7-15)13-18-17-8-4-5-9-20(17)25-14-22(18)26;27-22-11-10-17(12-20(22)24(28)29)26-21(15-6-2-1-3-7-15)13-19-18-9-5-4-8-16(18)14-25-23(19)26;27-22-10-8-15(12-18(22)23(28)29)26-20-9-7-14-4-1-2-5-16(14)17(20)13-21(26)19-6-3-11-24-25-19;27-22-8-6-15(11-18(22)23(28)29)26-20-7-5-14-3-1-2-4-16(14)17(20)12-21(26)19-13-24-9-10-25-19;27-22-8-6-15(11-18(22)23(28)29)26-20-7-5-14-3-1-2-4-16(14)17(20)12-21(26)19-9-10-24-13-25-19/h2*1-13,25,27H,14H2,(H,28,29);1-6,8,10-13,27H,7,9H2,(H,28,29);2*1-4,6,8-13,27H,5,7H2,(H,28,29).

What are the key properties of 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid?

2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid has a molecular weight of 1915.06 g/mol, XLogP of 22.59, 15 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]isoquinolin-3-yl)benzoic acid;2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[2,3-c]quinolin-3-yl)benzoic acid;2-hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid is sourced from PubChem (CID 158941945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158941945 — identifiers, structure, computed properties (public domain)

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