(3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

C27H24N4O4S — CID 40937157

About (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

(3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 40937157) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

Molecular Properties

• Compound Name: (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• PubChem CID: 40937157
• Molecular Formula: C27H24N4O4S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.15
• IUPAC Name: (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• SMILES: Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21
• InChI: InChI=1S/C27H24N4O4S/c1-15-10-16(2)24-20(11-15)27(26(33)29-24)23(25(32)18-4-3-9-28-12-18)22(21-13-36-14-30(21)27)17-5-7-19(8-6-17)31(34)35/h3-12,21-23H,13-14H2,1-2H3,(H,29,33)/t21-,22-,23+,27+/m1/s1
• InChIKey: ADMFIICMWZIGRN-LAWREARLSA-N
• XLogP: 4.43
• TPSA: 105.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.43
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 (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The IUPAC name of (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 40937157) is (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

What is the SMILES notation for (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The canonical SMILES for (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21.

What is the InChIKey of (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The InChIKey is ADMFIICMWZIGRN-LAWREARLSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-15-10-16(2)24-20(11-15)27(26(33)29-24)23(25(32)18-4-3-9-28-12-18)22(21-13-36-14-30(21)27)17-5-7-19(8-6-17)31(34)35/h3-12,21-23H,13-14H2,1-2H3,(H,29,33)/t21-,22-,23+,27+/m1/s1.

What are the key properties of (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

(3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one has a molecular weight of 500.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6'R,7'R,7'aS)-5,7-dimethyl-7'-(4-nitrophenyl)-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is sourced from PubChem (CID 40937157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).