(4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

C29H21F3N4O2 — CID 42586496

About (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

(4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (PubChem CID 42586496) has the molecular formula C29H21F3N4O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
• PubChem CID: 42586496
• Molecular Formula: C29H21F3N4O2
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.16
• IUPAC Name: (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
• SMILES: CN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c2ccccc21
• InChI: InChI=1S/C29H21F3N4O2/c1-34-22-11-3-2-10-20(22)28(27(34)38)21(17-33)26(35-14-4-5-15-35)36(23-12-7-13-24(37)25(23)28)19-9-6-8-18(16-19)29(30,31)32/h2-6,8-11,14-16H,7,12-13H2,1H3/t28-/m0/s1
• InChIKey: TUFNBLDJNGWVHT-NDEPHWFRSA-N
• XLogP: 5.64
• TPSA: 69.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?

The IUPAC name of (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (CID 42586496) is (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

What is the SMILES notation for (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?

The canonical SMILES for (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is CN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c2ccccc21.

What is the InChIKey of (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?

The InChIKey is TUFNBLDJNGWVHT-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H21F3N4O2/c1-34-22-11-3-2-10-20(22)28(27(34)38)21(17-33)26(35-14-4-5-15-35)36(23-12-7-13-24(37)25(23)28)19-9-6-8-18(16-19)29(30,31)32/h2-6,8-11,14-16H,7,12-13H2,1H3/t28-/m0/s1.

What are the key properties of (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?

(4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile has a molecular weight of 514.51 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 42586496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).