(1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C29H23FN2O3 — CID 12004623

IUPAC(1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIInChI=1S/C29H23FN2O3/c1-16-7-9-18(10-8-16)27(34)25-26(17(2)33)32-23-13-12-20(30)15-19(23)11-14-24(32)29(25)21-5-3-4-6-22(21)31-28(29)35/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25+,26-,29-/m1/s1
InChIKeyGFCNEFJUJNWCDF-GFQWBHFJSA-N
MW466.51 g/mol
LogP4.70
Rot. Bonds3

About (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 12004623) has the molecular formula C29H23FN2O3 and a molecular weight of 466.51 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID12004623
Molecular FormulaC29H23FN2O3
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC Name(1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIInChI=1S/C29H23FN2O3/c1-16-7-9-18(10-8-16)27(34)25-26(17(2)33)32-23-13-12-20(30)15-19(23)11-14-24(32)29(25)21-5-3-4-6-22(21)31-28(29)35/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25+,26-,29-/m1/s1
InChIKeyGFCNEFJUJNWCDF-GFQWBHFJSA-N
XLogP4.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 12004623) is (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12.
What is the InChIKey of (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is GFCNEFJUJNWCDF-GFQWBHFJSA-N. The full InChI is InChI=1S/C29H23FN2O3/c1-16-7-9-18(10-8-16)27(34)25-26(17(2)33)32-23-13-12-20(30)15-19(23)11-14-24(32)29(25)21-5-3-4-6-22(21)31-28(29)35/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25+,26-,29-/m1/s1.
What are the key properties of (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 466.51 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 12004623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).