2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile

C36H27N3O5 — CID 98452581

About 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile

2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile (PubChem CID 98452581) has the molecular formula C36H27N3O5 and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile
• PubChem CID: 98452581
• Molecular Formula: C36H27N3O5
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.20
• IUPAC Name: 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile
• SMILES: COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OCC#N)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C36H27N3O5/c1-43-29-13-7-4-10-26(29)33(41)31-30(32(40)23-14-16-24(17-15-23)44-21-19-37)36(27-11-5-6-12-28(27)38-35(36)42)34-25-9-3-2-8-22(25)18-20-39(31)34/h2-18,20,30-31,34H,21H2,1H3,(H,38,42)/t30-,31-,34+,36-/m0/s1
• InChIKey: AGJPJWCLXWTMGS-RFMPLWHVSA-N
• XLogP: 5.58
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile (CID 98452581) is 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile is COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OCC#N)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12.

What is the InChIKey of 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile?

The InChIKey is AGJPJWCLXWTMGS-RFMPLWHVSA-N. The full InChI is InChI=1S/C36H27N3O5/c1-43-29-13-7-4-10-26(29)33(41)31-30(32(40)23-14-16-24(17-15-23)44-21-19-37)36(27-11-5-6-12-28(27)38-35(36)42)34-25-9-3-2-8-22(25)18-20-39(31)34/h2-18,20,30-31,34H,21H2,1H3,(H,38,42)/t30-,31-,34+,36-/m0/s1.

What are the key properties of 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile?

2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile has a molecular weight of 581.63 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile is sourced from PubChem (CID 98452581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).