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

C35H24FN3O4 — CID 100848464

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

2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile (PubChem CID 100848464) has the molecular formula C35H24FN3O4 and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile
• PubChem CID: 100848464
• Molecular Formula: C35H24FN3O4
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile
• SMILES: N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C35H24FN3O4/c36-23-15-13-22(14-16-23)31(40)29-30(32(41)25-9-3-6-12-28(25)43-20-18-37)39-19-17-21-7-1-2-8-24(21)33(39)35(29)26-10-4-5-11-27(26)38-34(35)42/h1-17,19,29-30,33H,20H2,(H,38,42)/t29-,30+,33+,35-/m1/s1
• InChIKey: SRROSFRNULPCOD-CPJIJYJCSA-N
• XLogP: 5.71
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile (CID 100848464) is 2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile.

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

The canonical SMILES for 2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile is N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is SRROSFRNULPCOD-CPJIJYJCSA-N. The full InChI is InChI=1S/C35H24FN3O4/c36-23-15-13-22(14-16-23)31(40)29-30(32(41)25-9-3-6-12-28(25)43-20-18-37)39-19-17-21-7-1-2-8-24(21)33(39)35(29)26-10-4-5-11-27(26)38-34(35)42/h1-17,19,29-30,33H,20H2,(H,38,42)/t29-,30+,33+,35-/m1/s1.

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

2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile has a molecular weight of 569.59 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile is sourced from PubChem (CID 100848464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).