2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C27H19N3O5 — CID 11503664

About 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 11503664) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• PubChem CID: 11503664
• Molecular Formula: C27H19N3O5
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.13
• IUPAC Name: 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• SMILES: COc1cc2c(cc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c3ccccc13)oc1ccccc12
• InChI: InChI=1S/C27H19N3O5/c1-34-25-11-20-19-7-3-5-9-23(19)35-24(20)12-21(25)29-27(33)16(13-28)10-17-14-30(15-26(31)32)22-8-4-2-6-18(17)22/h2-12,14H,15H2,1H3,(H,29,33)(H,31,32)/b16-10+
• InChIKey: QYKMNXGYDLTOGG-MHWRWJLKSA-N
• XLogP: 5.18
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 11503664) is 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is COc1cc2c(cc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c3ccccc13)oc1ccccc12.

What is the InChIKey of 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The InChIKey is QYKMNXGYDLTOGG-MHWRWJLKSA-N. The full InChI is InChI=1S/C27H19N3O5/c1-34-25-11-20-19-7-3-5-9-23(19)35-24(20)12-21(25)29-27(33)16(13-28)10-17-14-30(15-26(31)32)22-8-4-2-6-18(17)22/h2-12,14H,15H2,1H3,(H,29,33)(H,31,32)/b16-10+.

What are the key properties of 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 465.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11503664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).