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

C32H30N2O4 — CID 4904787

IUPAC3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCOc1ccccc1C(=O)C1C(C(=O)C(C)(C)C)N2C=Cc3ccccc3C2C12C(=O)Nc1ccccc12
InChIInChI=1S/C32H30N2O4/c1-31(2,3)29(36)26-25(27(35)21-13-7-10-16-24(21)38-4)32(22-14-8-9-15-23(22)33-30(32)37)28-20-12-6-5-11-19(20)17-18-34(26)28/h5-18,25-26,28H,1-4H3,(H,33,37)
InChIKeyNGHOQTKMVGVPIG-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.41
Rot. Bonds4

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

3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 4904787) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

Compound Name3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
PubChem CID4904787
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCOc1ccccc1C(=O)C1C(C(=O)C(C)(C)C)N2C=Cc3ccccc3C2C12C(=O)Nc1ccccc12
InChIInChI=1S/C32H30N2O4/c1-31(2,3)29(36)26-25(27(35)21-13-7-10-16-24(21)38-4)32(22-14-8-9-15-23(22)33-30(32)37)28-20-12-6-5-11-19(20)17-18-34(26)28/h5-18,25-26,28H,1-4H3,(H,33,37)
InChIKeyNGHOQTKMVGVPIG-UHFFFAOYSA-N
XLogP5.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one with MolForge

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Related Compounds

(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'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98454552
(2'S,3R,3'R,10'bS)-2'-(2,4-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124821502
(2'R,3R,3'R,10'bR)-2'-(2,4-dimethoxybenzoyl)-3'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98513372
(2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124818316
3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 44664611
(2'S,3R,3'R,10'bR)-2'-(2,4-dimethoxybenzoyl)-3'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98513375
(2'R,3S,3'R,10'bR)-2'-(2,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98451605
(2'R,3S,3'S,10'bS)-3'-(2-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124816675
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'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98453631
(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

Frequently Asked Questions

What is the IUPAC name of 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The IUPAC name of 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 4904787) is 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.
What is the SMILES notation for 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The canonical SMILES for 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccccc1C(=O)C1C(C(=O)C(C)(C)C)N2C=Cc3ccccc3C2C12C(=O)Nc1ccccc12.
What is the InChIKey of 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The InChIKey is NGHOQTKMVGVPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-31(2,3)29(36)26-25(27(35)21-13-7-10-16-24(21)38-4)32(22-14-8-9-15-23(22)33-30(32)37)28-20-12-6-5-11-19(20)17-18-34(26)28/h5-18,25-26,28H,1-4H3,(H,33,37).
What are the key properties of 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 506.60 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2,2-dimethylpropanoyl)-2'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 4904787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).