(5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

C24H17BrClN3O3 — CID 42335693

About (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

(5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 42335693) has the molecular formula C24H17BrClN3O3 and a molecular weight of 510.78 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

• Compound Name: (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
• PubChem CID: 42335693
• Molecular Formula: C24H17BrClN3O3
• Molecular Weight: 510.78 g/mol
• Exact Mass: 509.01
• IUPAC Name: (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
• SMILES: COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)Nc3ccc(Cl)cc32)c1
• InChI: InChI=1S/C24H17BrClN3O3/c1-31-16-4-2-3-13(9-16)20-12-21-17-10-14(25)5-8-22(17)32-24(29(21)28-20)18-11-15(26)6-7-19(18)27-23(24)30/h2-11,21H,12H2,1H3,(H,27,30)/t21-,24+/m1/s1
• InChIKey: SQROUTSXXLZTDN-QPPBQGQZSA-N
• XLogP: 5.46
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.78
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?

The IUPAC name of (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (CID 42335693) is (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

What is the SMILES notation for (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?

The canonical SMILES for (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)Nc3ccc(Cl)cc32)c1.

What is the InChIKey of (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?

The InChIKey is SQROUTSXXLZTDN-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H17BrClN3O3/c1-31-16-4-2-3-13(9-16)20-12-21-17-10-14(25)5-8-22(17)32-24(29(21)28-20)18-11-15(26)6-7-19(18)27-23(24)30/h2-11,21H,12H2,1H3,(H,27,30)/t21-,24+/m1/s1.

What are the key properties of (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?

(5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 510.78 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 42335693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).