4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C31H32N4O3 — CID 118069573

About 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 118069573) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• PubChem CID: 118069573
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• SMILES: CC(=O)/C(=C(/C)N)c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(c3ccccn3)C3CCCCC3)c2c1
• InChI: InChI=1S/C31H32N4O3/c1-19(32)28(20(2)36)24-16-27-29(34-17-24)25(21-11-13-23(14-12-21)31(37)38)18-35(27)30(22-8-4-3-5-9-22)26-10-6-7-15-33-26/h6-7,10-18,22,30H,3-5,8-9,32H2,1-2H3,(H,37,38)/b28-19+
• InChIKey: BNTQMQNLHWRCFU-TURZUDJPSA-N
• XLogP: 6.24
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 118069573) is 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The canonical SMILES for 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is CC(=O)/C(=C(/C)N)c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(c3ccccn3)C3CCCCC3)c2c1.

What is the InChIKey of 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The InChIKey is BNTQMQNLHWRCFU-TURZUDJPSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-19(32)28(20(2)36)24-16-27-29(34-17-24)25(21-11-13-23(14-12-21)31(37)38)18-35(27)30(22-8-4-3-5-9-22)26-10-6-7-15-33-26/h6-7,10-18,22,30H,3-5,8-9,32H2,1-2H3,(H,37,38)/b28-19+.

What are the key properties of 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 508.62 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[cyclohexyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 118069573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).