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

C37H32N2O4 — CID 44663716

IUPAC2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCCCOc1ccccc1C(=O)C1C(C(=O)c2ccc(C)cc2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12
InChIInChI=1S/C37H32N2O4/c1-3-22-43-30-15-9-6-12-27(30)34(41)32-31(33(40)25-18-16-23(2)17-19-25)37(28-13-7-8-14-29(28)38-36(37)42)35-26-11-5-4-10-24(26)20-21-39(32)35/h4-21,31-32,35H,3,22H2,1-2H3,(H,38,42)
InChIKeyZTULOJQKEFQJEC-UHFFFAOYSA-N
MW568.67 g/mol
LogP6.77
Rot. Bonds7

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

2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 44663716) has the molecular formula C37H32N2O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

Compound Name2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
PubChem CID44663716
Molecular FormulaC37H32N2O4
Molecular Weight568.67 g/mol
Exact Mass568.24
IUPAC Name2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCCCOc1ccccc1C(=O)C1C(C(=O)c2ccc(C)cc2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12
InChIInChI=1S/C37H32N2O4/c1-3-22-43-30-15-9-6-12-27(30)34(41)32-31(33(40)25-18-16-23(2)17-19-25)37(28-13-7-8-14-29(28)38-36(37)42)35-26-11-5-4-10-24(26)20-21-39(32)35/h4-21,31-32,35H,3,22H2,1-2H3,(H,38,42)
InChIKeyZTULOJQKEFQJEC-UHFFFAOYSA-N
XLogP6.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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'-(4-methoxybenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 44666438
(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
3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 44665957
(2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100887875
(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'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98452205
2-[2-[(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenoxy]acetonitrile
CID 100848464
(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-dimethoxybenzoyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98452298
2-[4-[(2'S,3R,3'S,10'bR)-3'-(2-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile
CID 98452581
(2'R,3R,3'S,10'bR)-3'-(3,4-dimethoxybenzoyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100880058

Frequently Asked Questions

What is the IUPAC name of 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The IUPAC name of 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 44663716) is 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.
What is the SMILES notation for 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The canonical SMILES for 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCCOc1ccccc1C(=O)C1C(C(=O)c2ccc(C)cc2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12.
What is the InChIKey of 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The InChIKey is ZTULOJQKEFQJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O4/c1-3-22-43-30-15-9-6-12-27(30)34(41)32-31(33(40)25-18-16-23(2)17-19-25)37(28-13-7-8-14-29(28)38-36(37)42)35-26-11-5-4-10-24(26)20-21-39(32)35/h4-21,31-32,35H,3,22H2,1-2H3,(H,38,42).
What are the key properties of 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 568.67 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 44663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).