(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

C27H20N2O3 — CID 124828765

IUPAC(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
SMILESCC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12
InChIInChI=1S/C27H20N2O3/c1-16(30)23-22(17-9-3-2-4-10-17)27(25(31)20-13-7-8-14-21(20)26(27)32)24-19-12-6-5-11-18(19)15-28-29(23)24/h2-15,22-24H,1H3/t22-,23+,24-/m0/s1
InChIKeyYTGOGNHLRUMMKG-VXNXHJTFSA-N
MW420.47 g/mol
LogP4.20
Rot. Bonds2

About (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (PubChem CID 124828765) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
PubChem CID124828765
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC Name(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
SMILESCC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12
InChIInChI=1S/C27H20N2O3/c1-16(30)23-22(17-9-3-2-4-10-17)27(25(31)20-13-7-8-14-21(20)26(27)32)24-19-12-6-5-11-18(19)15-28-29(23)24/h2-15,22-24H,1H3/t22-,23+,24-/m0/s1
InChIKeyYTGOGNHLRUMMKG-VXNXHJTFSA-N
XLogP4.20
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 98512112
(2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 133269322
(2R,3S,10bS)-3-benzoyl-2-(3-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 124779336
3'-acetyl-2'-(4-methoxyphenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 4203028
(2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide
CID 100864212
(2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 40927217
(2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 6580355
(2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 40818225
CID 41065284
CID 41065284
(2'R,3'R)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 12005698
(2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
CID 26917273
CID 98376937
CID 98376937

Frequently Asked Questions

What is the IUPAC name of (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?
The IUPAC name of (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (CID 124828765) is (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.
What is the SMILES notation for (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?
The canonical SMILES for (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is CC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12.
What is the InChIKey of (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?
The InChIKey is YTGOGNHLRUMMKG-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H20N2O3/c1-16(30)23-22(17-9-3-2-4-10-17)27(25(31)20-13-7-8-14-21(20)26(27)32)24-19-12-6-5-11-18(19)15-28-29(23)24/h2-15,22-24H,1H3/t22-,23+,24-/m0/s1.
What are the key properties of (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?
(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione has a molecular weight of 420.47 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 124828765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).