(1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H24N4O5 — CID 98455032

About (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98455032) has the molecular formula C33H24N4O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98455032
• Molecular Formula: C33H24N4O5
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.17
• IUPAC Name: (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccnc1)[C@@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H24N4O5/c1-19-17-27-33(24-9-3-4-10-25(24)35-32(33)40)28(30(38)21-7-6-16-34-18-21)29(36(27)26-11-5-2-8-23(19)26)31(39)20-12-14-22(15-13-20)37(41)42/h2-18,27-29H,1H3,(H,35,40)/t27-,28+,29-,33+/m1/s1
• InChIKey: BGAHJQLDWMQREK-HKFRAXQBSA-N
• XLogP: 5.24
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	5.24
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'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98455032) is (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)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,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccnc1)[C@@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is BGAHJQLDWMQREK-HKFRAXQBSA-N. The full InChI is InChI=1S/C33H24N4O5/c1-19-17-27-33(24-9-3-4-10-25(24)35-32(33)40)28(30(38)21-7-6-16-34-18-21)29(36(27)26-11-5-2-8-23(19)26)31(39)20-12-14-22(15-13-20)37(41)42/h2-18,27-29H,1H3,(H,35,40)/t27-,28+,29-,33+/m1/s1.

What are the key properties of (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 556.58 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98455032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).