[4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

C36H28N2O5 — CID 100846492

IUPAC[4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1
InChIInChI=1S/C36H28N2O5/c1-21-11-13-24(14-12-21)32(40)30-31(33(41)25-15-17-26(18-16-25)43-22(2)39)38-20-19-23-7-3-4-8-27(23)34(38)36(30)28-9-5-6-10-29(28)37-35(36)42/h3-20,30-31,34H,1-2H3,(H,37,42)/t30-,31+,34+,36-/m1/s1
InChIKeyJRJGQCRYAOSKLQ-URURZURFSA-N
MW568.63 g/mol
LogP5.90
Rot. Bonds5

About [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

[4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (PubChem CID 100846492) has the molecular formula C36H28N2O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
PubChem CID100846492
Molecular FormulaC36H28N2O5
Molecular Weight568.63 g/mol
Exact Mass568.20
IUPAC Name[4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1
InChIInChI=1S/C36H28N2O5/c1-21-11-13-24(14-12-21)32(40)30-31(33(41)25-15-17-26(18-16-25)43-22(2)39)38-20-19-23-7-3-4-8-27(23)34(38)36(30)28-9-5-6-10-29(28)37-35(36)42/h3-20,30-31,34H,1-2H3,(H,37,42)/t30-,31+,34+,36-/m1/s1
InChIKeyJRJGQCRYAOSKLQ-URURZURFSA-N
XLogP5.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
CID 44663792
[4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
CID 98222213
[4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
CID 98453589
[4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
CID 44664588
(2'S,3R,3'S,10'bR)-3'-(4-methylbenzoyl)-2'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98302615
[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,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98511865
(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
(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
(2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100849591
(2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98451755
(2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98454374

Frequently Asked Questions

What is the IUPAC name of [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?
The IUPAC name of [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (CID 100846492) is [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1.
What is the InChIKey of [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?
The InChIKey is JRJGQCRYAOSKLQ-URURZURFSA-N. The full InChI is InChI=1S/C36H28N2O5/c1-21-11-13-24(14-12-21)32(40)30-31(33(41)25-15-17-26(18-16-25)43-22(2)39)38-20-19-23-7-3-4-8-27(23)34(38)36(30)28-9-5-6-10-29(28)37-35(36)42/h3-20,30-31,34H,1-2H3,(H,37,42)/t30-,31+,34+,36-/m1/s1.
What are the key properties of [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?
[4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate has a molecular weight of 568.63 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is sourced from PubChem (CID 100846492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).