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

C35H26Cl2N2O4 — CID 44663962

IUPAC3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCCOc1ccccc1C(=O)C1C(C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3C2C12C(=O)Nc1ccccc12
InChIInChI=1S/C35H26Cl2N2O4/c1-2-43-28-14-8-5-11-24(28)31(40)29-30(32(41)23-16-15-21(36)19-26(23)37)39-18-17-20-9-3-4-10-22(20)33(39)35(29)25-12-6-7-13-27(25)38-34(35)42/h3-19,29-30,33H,2H2,1H3,(H,38,42)
InChIKeyALXHJQCNRVTVDH-UHFFFAOYSA-N
MW609.51 g/mol
LogP7.37
Rot. Bonds6

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

3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 44663962) has the molecular formula C35H26Cl2N2O4 and a molecular weight of 609.51 g/mol. Its IUPAC name is 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

Compound Name3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
PubChem CID44663962
Molecular FormulaC35H26Cl2N2O4
Molecular Weight609.51 g/mol
Exact Mass608.13
IUPAC Name3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCCOc1ccccc1C(=O)C1C(C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3C2C12C(=O)Nc1ccccc12
InChIInChI=1S/C35H26Cl2N2O4/c1-2-43-28-14-8-5-11-24(28)31(40)29-30(32(41)23-16-15-21(36)19-26(23)37)39-18-17-20-9-3-4-10-22(20)33(39)35(29)25-12-6-7-13-27(25)38-34(35)42/h3-19,29-30,33H,2H2,1H3,(H,38,42)
InChIKeyALXHJQCNRVTVDH-UHFFFAOYSA-N
XLogP7.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.51
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100845858
(2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124828558
(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
(2'S,3S,3'R,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98454254
(2'S,3S,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98454605
(2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98453087
(2'S,3R,3'R,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124817805
[4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
CID 100847641
(2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100847075
(2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124869432
(2'R,3S,3'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124779263
2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 44663716

Frequently Asked Questions

What is the IUPAC name of 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The IUPAC name of 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 44663962) is 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.
What is the SMILES notation for 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The canonical SMILES for 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCOc1ccccc1C(=O)C1C(C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3C2C12C(=O)Nc1ccccc12.
What is the InChIKey of 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The InChIKey is ALXHJQCNRVTVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Cl2N2O4/c1-2-43-28-14-8-5-11-24(28)31(40)29-30(32(41)23-16-15-21(36)19-26(23)37)39-18-17-20-9-3-4-10-22(20)33(39)35(29)25-12-6-7-13-27(25)38-34(35)42/h3-19,29-30,33H,2H2,1H3,(H,38,42).
What are the key properties of 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 609.51 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2,4-dichlorobenzoyl)-2'-(2-ethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 44663962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).