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

C41H32N2O5 — CID 99661337

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

benzhydryl (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate (PubChem CID 99661337) has the molecular formula C41H32N2O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is benzhydryl (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-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,3R,3'aR)-1'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
• PubChem CID: 99661337
• Molecular Formula: C41H32N2O5
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.23
• IUPAC Name: benzhydryl (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
• SMILES: COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)c1
• InChI: InChI=1S/C41H32N2O5/c1-47-30-19-12-18-29(25-30)37(44)36-35(39(45)48-38(27-14-4-2-5-15-27)28-16-6-3-7-17-28)41(31-20-9-10-21-32(31)42-40(41)46)34-24-23-26-13-8-11-22-33(26)43(34)36/h2-25,34-36,38H,1H3,(H,42,46)/t34-,35+,36+,41-/m1/s1
• InChIKey: SZOIQIRNVAGRLV-RWKIBXPUSA-N
• XLogP: 7.00
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzhydryl (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-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,3R,3'aR)-1'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate (CID 99661337) is benzhydryl (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-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,3R,3'aR)-1'-(3-methoxybenzoyl)-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,3R,3'aR)-1'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate is COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)c1.

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

The InChIKey is SZOIQIRNVAGRLV-RWKIBXPUSA-N. The full InChI is InChI=1S/C41H32N2O5/c1-47-30-19-12-18-29(25-30)37(44)36-35(39(45)48-38(27-14-4-2-5-15-27)28-16-6-3-7-17-28)41(31-20-9-10-21-32(31)42-40(41)46)34-24-23-26-13-8-11-22-33(26)43(34)36/h2-25,34-36,38H,1H3,(H,42,46)/t34-,35+,36+,41-/m1/s1.

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

benzhydryl (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate has a molecular weight of 632.72 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate is sourced from PubChem (CID 99661337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).