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

C35H29N3O4 — CID 124869014

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

(2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124869014) has the molecular formula C35H29N3O4 and a molecular weight of 555.63 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124869014
• Molecular Formula: C35H29N3O4
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.22
• IUPAC Name: (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C35H29N3O4/c1-2-20-42-28-16-8-5-13-25(28)32(40)30-29(31(39)23-11-9-18-36-21-23)35(26-14-6-7-15-27(26)37-34(35)41)33-24-12-4-3-10-22(24)17-19-38(30)33/h3-19,21,29-30,33H,2,20H2,1H3,(H,37,41)/t29-,30+,33+,35-/m1/s1
• InChIKey: BDZPJTAIFCPYQM-CPJIJYJCSA-N
• XLogP: 5.85
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124869014) is (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is BDZPJTAIFCPYQM-CPJIJYJCSA-N. The full InChI is InChI=1S/C35H29N3O4/c1-2-20-42-28-16-8-5-13-25(28)32(40)30-29(31(39)23-11-9-18-36-21-23)35(26-14-6-7-15-27(26)37-34(35)41)33-24-12-4-3-10-22(24)17-19-38(30)33/h3-19,21,29-30,33H,2,20H2,1H3,(H,37,41)/t29-,30+,33+,35-/m1/s1.

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

(2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 555.63 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,10'bS)-3'-(2-propoxybenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124869014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).