(1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C31H21N3O5S — CID 1418171

About (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 1418171) has the molecular formula C31H21N3O5S and a molecular weight of 547.59 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 1418171
• Molecular Formula: C31H21N3O5S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.12
• IUPAC Name: (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H21N3O5S/c35-28(19-11-14-20(15-12-19)34(38)39)27-26(29(36)24-10-5-17-40-24)31(21-7-2-3-8-22(21)32-30(31)37)25-16-13-18-6-1-4-9-23(18)33(25)27/h1-17,25-27H,(H,32,37)/t25-,26+,27+,31-/m1/s1
• InChIKey: ITCOWSBAYTXBHQ-ANOKCIKSSA-N
• XLogP: 5.51
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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 (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 1418171) is (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is ITCOWSBAYTXBHQ-ANOKCIKSSA-N. The full InChI is InChI=1S/C31H21N3O5S/c35-28(19-11-14-20(15-12-19)34(38)39)27-26(29(36)24-10-5-17-40-24)31(21-7-2-3-8-22(21)32-30(31)37)25-16-13-18-6-1-4-9-23(18)33(25)27/h1-17,25-27H,(H,32,37)/t25-,26+,27+,31-/m1/s1.

What are the key properties of (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 547.59 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 1418171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).