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

C34H25N3O5 — CID 100863664

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

(1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100863664) has the molecular formula C34H25N3O5 and a molecular weight of 555.59 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100863664
• Molecular Formula: C34H25N3O5
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.18
• IUPAC Name: (1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C34H25N3O5/c1-20-10-12-22(13-11-20)31(38)29-30(32(39)23-14-17-24(18-15-23)37(41)42)36-27-9-5-2-6-21(27)16-19-28(36)34(29)25-7-3-4-8-26(25)35-33(34)40/h2-19,28-30H,1H3,(H,35,40)/t28-,29+,30-,34-/m1/s1
• InChIKey: UBLRONAYKDNJFH-YQQRZDPSSA-N
• XLogP: 5.76
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100863664) is (1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

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

The canonical SMILES for (1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is UBLRONAYKDNJFH-YQQRZDPSSA-N. The full InChI is InChI=1S/C34H25N3O5/c1-20-10-12-22(13-11-20)31(38)29-30(32(39)23-14-17-24(18-15-23)37(41)42)36-27-9-5-2-6-21(27)16-19-28(36)34(29)25-7-3-4-8-26(25)35-33(34)40/h2-19,28-30H,1H3,(H,35,40)/t28-,29+,30-,34-/m1/s1.

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

(1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 555.59 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-2'-(4-methylbenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100863664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).