(4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

C30H25N5O4 — CID 42583431

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

(4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (PubChem CID 42583431) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is (4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
• PubChem CID: 42583431
• Molecular Formula: C30H25N5O4
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.19
• IUPAC Name: (4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
• SMILES: CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c2ccccc21
• InChI: InChI=1S/C30H25N5O4/c1-3-33-23-10-5-4-9-21(23)30(29(33)37)22(18-31)28(32-15-6-7-16-32)34(24-11-8-12-26(36)27(24)30)25-17-20(35(38)39)14-13-19(25)2/h4-7,9-10,13-17H,3,8,11-12H2,1-2H3/t30-/m0/s1
• InChIKey: ACWKTFVQPWSACH-PMERELPUSA-N
• XLogP: 5.23
• TPSA: 112.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (CID 42583431) is (4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

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

The canonical SMILES for (4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c2ccccc21.

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

The InChIKey is ACWKTFVQPWSACH-PMERELPUSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-3-33-23-10-5-4-9-21(23)30(29(33)37)22(18-31)28(32-15-6-7-16-32)34(24-11-8-12-26(36)27(24)30)25-17-20(35(38)39)14-13-19(25)2/h4-7,9-10,13-17H,3,8,11-12H2,1-2H3/t30-/m0/s1.

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

(4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile has a molecular weight of 519.56 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 42583431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).