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

C41H32N2O5 — CID 99660194

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

benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate (PubChem CID 99660194) has the molecular formula C41H32N2O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• PubChem CID: 99660194
• Molecular Formula: C41H32N2O5
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.23
• IUPAC Name: benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• SMILES: COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C41H32N2O5/c1-47-30-23-20-27(21-24-30)37(44)35-36(39(45)48-38(28-13-4-2-5-14-28)29-15-6-3-7-16-29)43-33-19-11-8-12-26(33)22-25-34(43)41(35)31-17-9-10-18-32(31)42-40(41)46/h2-25,34-36,38H,1H3,(H,42,46)/t34-,35+,36+,41+/m1/s1
• InChIKey: AWXCJJFOEIFUIY-SGRXEVKCSA-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,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?

The IUPAC name of benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate (CID 99660194) is benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate.

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

The canonical SMILES for benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate is COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is AWXCJJFOEIFUIY-SGRXEVKCSA-N. The full InChI is InChI=1S/C41H32N2O5/c1-47-30-23-20-27(21-24-30)37(44)35-36(39(45)48-38(28-13-4-2-5-14-28)29-15-6-3-7-16-29)43-33-19-11-8-12-26(33)22-25-34(43)41(35)31-17-9-10-18-32(31)42-40(41)46/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,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?

benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-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,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate is sourced from PubChem (CID 99660194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).