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

C34H24N4O4 — CID 124895029

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

2-[2-[(2'R,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile (PubChem CID 124895029) has the molecular formula C34H24N4O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[2-[(2'R,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[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,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile
• PubChem CID: 124895029
• Molecular Formula: C34H24N4O4
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.18
• IUPAC Name: 2-[2-[(2'R,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[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)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C34H24N4O4/c35-16-20-42-27-12-6-3-9-24(27)31(40)29-28(30(39)22-13-17-36-18-14-22)34(25-10-4-5-11-26(25)37-33(34)41)32-23-8-2-1-7-21(23)15-19-38(29)32/h1-15,17-19,28-29,32H,20H2,(H,37,41)/t28-,29+,32+,34+/m1/s1
• InChIKey: ZAZCTYJSEIKFAA-YRAGKPRHSA-N
• XLogP: 4.97
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2'R,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[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,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile (CID 124895029) is 2-[2-[(2'R,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[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,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[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,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[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)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is ZAZCTYJSEIKFAA-YRAGKPRHSA-N. The full InChI is InChI=1S/C34H24N4O4/c35-16-20-42-27-12-6-3-9-24(27)31(40)29-28(30(39)22-13-17-36-18-14-22)34(25-10-4-5-11-26(25)37-33(34)41)32-23-8-2-1-7-21(23)15-19-38(29)32/h1-15,17-19,28-29,32H,20H2,(H,37,41)/t28-,29+,32+,34+/m1/s1.

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

2-[2-[(2'R,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile has a molecular weight of 552.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2'R,3R,3'S,10'bS)-2-oxo-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile is sourced from PubChem (CID 124895029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).