(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid

C39H27N3O7 — CID 136698356

About (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 136698356) has the molecular formula C39H27N3O7 and a molecular weight of 649.66 g/mol. Its IUPAC name is (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 136698356
• Molecular Formula: C39H27N3O7
• Molecular Weight: 649.66 g/mol
• Exact Mass: 649.18
• IUPAC Name: (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(Oc1ccc2ccccc2c1-c1c(O)c(/C=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc2ccccc12)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C39H27N3O7/c43-37-27(22-41-33(38(44)45)20-26-21-40-32-12-6-5-9-29(26)32)19-25-8-2-4-11-31(25)36(37)35-30-10-3-1-7-23(30)15-18-34(35)49-39(46)24-13-16-28(17-14-24)42(47)48/h1-19,21-22,33,40,43H,20H2,(H,44,45)/b41-22+/t33-/m1/s1
• InChIKey: KSZAQPBEMIVMOA-XDPOOMEQSA-N
• XLogP: 8.09
• TPSA: 155.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid (CID 136698356) is (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid is O=C(Oc1ccc2ccccc2c1-c1c(O)c(/C=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc2ccccc12)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is KSZAQPBEMIVMOA-XDPOOMEQSA-N. The full InChI is InChI=1S/C39H27N3O7/c43-37-27(22-41-33(38(44)45)20-26-21-40-32-12-6-5-9-29(26)32)19-25-8-2-4-11-31(25)36(37)35-30-10-3-1-7-23(30)15-18-34(35)49-39(46)24-13-16-28(17-14-24)42(47)48/h1-19,21-22,33,40,43H,20H2,(H,44,45)/b41-22+/t33-/m1/s1.

What are the key properties of (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid?

(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 649.66 g/mol, XLogP of 8.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 136698356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).