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

C36H28Cl2N2O4 — CID 98433075

IUPAC(2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCCCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C36H28Cl2N2O4/c1-2-19-44-24-14-11-22(12-15-24)32(41)30-31(33(42)26-16-13-23(37)20-28(26)38)40-18-17-21-7-3-4-8-25(21)34(40)36(30)27-9-5-6-10-29(27)39-35(36)43/h3-18,20,30-31,34H,2,19H2,1H3,(H,39,43)/t30-,31+,34-,36-/m1/s1
InChIKeyQYTFWAQAXDFUST-XKEBTDTJSA-N
MW623.54 g/mol
LogP7.76
Rot. Bonds7

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

(2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98433075) has the molecular formula C36H28Cl2N2O4 and a molecular weight of 623.54 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)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'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
PubChem CID98433075
Molecular FormulaC36H28Cl2N2O4
Molecular Weight623.54 g/mol
Exact Mass622.14
IUPAC Name(2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCCCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C36H28Cl2N2O4/c1-2-19-44-24-14-11-22(12-15-24)32(41)30-31(33(42)26-16-13-23(37)20-28(26)38)40-18-17-21-7-3-4-8-25(21)34(40)36(30)27-9-5-6-10-29(27)39-35(36)43/h3-18,20,30-31,34H,2,19H2,1H3,(H,39,43)/t30-,31+,34-,36-/m1/s1
InChIKeyQYTFWAQAXDFUST-XKEBTDTJSA-N
XLogP7.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.54
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)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'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98433075) is (2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)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'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)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'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The InChIKey is QYTFWAQAXDFUST-XKEBTDTJSA-N. The full InChI is InChI=1S/C36H28Cl2N2O4/c1-2-19-44-24-14-11-22(12-15-24)32(41)30-31(33(42)26-16-13-23(37)20-28(26)38)40-18-17-21-7-3-4-8-25(21)34(40)36(30)27-9-5-6-10-29(27)39-35(36)43/h3-18,20,30-31,34H,2,19H2,1H3,(H,39,43)/t30-,31+,34-,36-/m1/s1.
What are the key properties of (2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
(2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 623.54 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98433075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).