(2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C36H29ClN2O4 — CID 98302643

About (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98302643) has the molecular formula C36H29ClN2O4 and a molecular weight of 589.09 g/mol. Its IUPAC name is (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98302643
• Molecular Formula: C36H29ClN2O4
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.18
• IUPAC Name: (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CC(C)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C36H29ClN2O4/c1-21(2)43-24-17-15-23(16-18-24)32(40)30-31(33(41)26-11-5-7-13-28(26)37)39-20-19-22-9-3-4-10-25(22)34(39)36(30)27-12-6-8-14-29(27)38-35(36)42/h3-21,30-31,34H,1-2H3,(H,38,42)/t30-,31-,34-,36-/m1/s1
• InChIKey: FRHWCSBOWRWBBQ-LRXFEKEMSA-N
• XLogP: 7.11
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98302643) is (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)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'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CC(C)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is FRHWCSBOWRWBBQ-LRXFEKEMSA-N. The full InChI is InChI=1S/C36H29ClN2O4/c1-21(2)43-24-17-15-23(16-18-24)32(40)30-31(33(41)26-11-5-7-13-28(26)37)39-20-19-22-9-3-4-10-25(22)34(39)36(30)27-12-6-8-14-29(27)38-35(36)42/h3-21,30-31,34H,1-2H3,(H,38,42)/t30-,31-,34-,36-/m1/s1.

What are the key properties of (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 589.09 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'R,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98302643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).