(3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile

C26H18BrN5O2 — CID 42559595

About (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile

(3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile (PubChem CID 42559595) has the molecular formula C26H18BrN5O2 and a molecular weight of 512.37 g/mol. Its IUPAC name is (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile.

Molecular Properties

• Compound Name: (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
• PubChem CID: 42559595
• Molecular Formula: C26H18BrN5O2
• Molecular Weight: 512.37 g/mol
• Exact Mass: 511.06
• IUPAC Name: (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
• SMILES: N#CC1=C(n2cccc2)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C26H18BrN5O2/c27-16-10-11-22(29-15-16)32-20-8-5-9-21(33)23(20)26(17-6-1-2-7-19(17)30-25(26)34)18(14-28)24(32)31-12-3-4-13-31/h1-4,6-7,10-13,15H,5,8-9H2,(H,30,34)/t26-/m1/s1
• InChIKey: NIWMZEVQRZQMIL-AREMUKBSSA-N
• XLogP: 4.76
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.37
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?

The IUPAC name of (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile (CID 42559595) is (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile.

What is the SMILES notation for (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?

The canonical SMILES for (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile is N#CC1=C(n2cccc2)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12.

What is the InChIKey of (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?

The InChIKey is NIWMZEVQRZQMIL-AREMUKBSSA-N. The full InChI is InChI=1S/C26H18BrN5O2/c27-16-10-11-22(29-15-16)32-20-8-5-9-21(33)23(20)26(17-6-1-2-7-19(17)30-25(26)34)18(14-28)24(32)31-12-3-4-13-31/h1-4,6-7,10-13,15H,5,8-9H2,(H,30,34)/t26-/m1/s1.

What are the key properties of (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?

(3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile has a molecular weight of 512.37 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile is sourced from PubChem (CID 42559595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).