benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate

C40H29BrN2O4 — CID 99665840

About benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate

benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate (PubChem CID 99665840) has the molecular formula C40H29BrN2O4 and a molecular weight of 681.59 g/mol. Its IUPAC name is benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
• PubChem CID: 99665840
• Molecular Formula: C40H29BrN2O4
• Molecular Weight: 681.59 g/mol
• Exact Mass: 680.13
• IUPAC Name: benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
• SMILES: O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C40H29BrN2O4/c41-29-22-19-26(20-23-29)36(44)35-34(38(45)47-37(27-12-3-1-4-13-27)28-14-5-2-6-15-28)40(30-16-8-9-17-31(30)42-39(40)46)33-24-21-25-11-7-10-18-32(25)43(33)35/h1-24,33-35,37H,(H,42,46)/t33-,34+,35+,40+/m1/s1
• InChIKey: ZASSVIAGIUFXRR-GGUWWXLASA-N
• XLogP: 7.76
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.59
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate?

The IUPAC name of benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate (CID 99665840) is benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate.

What is the SMILES notation for benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate?

The canonical SMILES for benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate is O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate?

The InChIKey is ZASSVIAGIUFXRR-GGUWWXLASA-N. The full InChI is InChI=1S/C40H29BrN2O4/c41-29-22-19-26(20-23-29)36(44)35-34(38(45)47-37(27-12-3-1-4-13-27)28-14-5-2-6-15-28)40(30-16-8-9-17-31(30)42-39(40)46)33-24-21-25-11-7-10-18-32(25)43(33)35/h1-24,33-35,37H,(H,42,46)/t33-,34+,35+,40+/m1/s1.

What are the key properties of benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate?

benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate has a molecular weight of 681.59 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate is sourced from PubChem (CID 99665840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).