6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid

C27H21N3O4 — CID 167341207

About 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid

6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid (PubChem CID 167341207) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid
• PubChem CID: 167341207
• Molecular Formula: C27H21N3O4
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.15
• IUPAC Name: 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid
• SMILES: N/C(=N\O)c1ccc2cc(C(=O)O)n(Cc3cc(Oc4ccccc4)cc4ccccc34)c2c1
• InChI: InChI=1S/C27H21N3O4/c28-26(29-33)19-11-10-18-14-25(27(31)32)30(24(18)15-19)16-20-13-22(34-21-7-2-1-3-8-21)12-17-6-4-5-9-23(17)20/h1-15,33H,16H2,(H2,28,29)(H,31,32)
• InChIKey: AJWWVUMUFUCREA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 110.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid?

The IUPAC name of 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid (CID 167341207) is 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid is N/C(=N\O)c1ccc2cc(C(=O)O)n(Cc3cc(Oc4ccccc4)cc4ccccc34)c2c1.

What is the InChIKey of 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid?

The InChIKey is AJWWVUMUFUCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c28-26(29-33)19-11-10-18-14-25(27(31)32)30(24(18)15-19)16-20-13-22(34-21-7-2-1-3-8-21)12-17-6-4-5-9-23(17)20/h1-15,33H,16H2,(H2,28,29)(H,31,32).

What are the key properties of 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid?

6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 167341207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).