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

C27H19ClN4O2 — CID 42559599

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

(3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile (PubChem CID 42559599) has the molecular formula C27H19ClN4O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is (3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile.

Molecular Properties

• Compound Name: (3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
• PubChem CID: 42559599
• Molecular Formula: C27H19ClN4O2
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.12
• IUPAC Name: (3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
• SMILES: N#CC1=C(n2cccc2)N(c2cccc(Cl)c2)C2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C27H19ClN4O2/c28-17-7-5-8-18(15-17)32-22-11-6-12-23(33)24(22)27(19-9-1-2-10-21(19)30-26(27)34)20(16-29)25(32)31-13-3-4-14-31/h1-5,7-10,13-15H,6,11-12H2,(H,30,34)/t27-/m1/s1
• InChIKey: DDMZKPNMUSEAPW-HHHXNRCGSA-N
• XLogP: 5.25
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile (CID 42559599) is (3R)-1'-(3-chlorophenyl)-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'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?

The canonical SMILES for (3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile is N#CC1=C(n2cccc2)N(c2cccc(Cl)c2)C2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12.

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

The InChIKey is DDMZKPNMUSEAPW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H19ClN4O2/c28-17-7-5-8-18(15-17)32-22-11-6-12-23(33)24(22)27(19-9-1-2-10-21(19)30-26(27)34)20(16-29)25(32)31-13-3-4-14-31/h1-5,7-10,13-15H,6,11-12H2,(H,30,34)/t27-/m1/s1.

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

(3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile has a molecular weight of 466.93 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile is sourced from PubChem (CID 42559599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).