2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

C26H18F2N4O2 — CID 6496504

About 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (PubChem CID 6496504) has the molecular formula C26H18F2N4O2 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
• PubChem CID: 6496504
• Molecular Formula: C26H18F2N4O2
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.14
• IUPAC Name: 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
• SMILES: C#CCN1C(=O)C2(C(C#N)=C(N)N(c3ccc(F)cc3F)C3=C2C(=O)CCC3)c2ccccc21
• InChI: InChI=1S/C26H18F2N4O2/c1-2-12-31-19-7-4-3-6-16(19)26(25(31)34)17(14-29)24(30)32(20-11-10-15(27)13-18(20)28)21-8-5-9-22(33)23(21)26/h1,3-4,6-7,10-11,13H,5,8-9,12,30H2
• InChIKey: PTZXVCCDBVUZMV-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 90.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?

The IUPAC name of 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (CID 6496504) is 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?

The canonical SMILES for 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is C#CCN1C(=O)C2(C(C#N)=C(N)N(c3ccc(F)cc3F)C3=C2C(=O)CCC3)c2ccccc21.

What is the InChIKey of 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?

The InChIKey is PTZXVCCDBVUZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O2/c1-2-12-31-19-7-4-3-6-16(19)26(25(31)34)17(14-29)24(30)32(20-11-10-15(27)13-18(20)28)21-8-5-9-22(33)23(21)26/h1,3-4,6-7,10-11,13H,5,8-9,12,30H2.

What are the key properties of 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?

2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile has a molecular weight of 456.45 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 6496504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).