(1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C28H21FN2O3 — CID 12004633

IUPAC(1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIInChI=1S/C28H21FN2O3/c1-16(32)25-24(26(33)17-7-3-2-4-8-17)28(20-9-5-6-10-21(20)30-27(28)34)23-14-11-18-15-19(29)12-13-22(18)31(23)25/h2-15,23-25H,1H3,(H,30,34)/t23-,24+,25-,28-/m1/s1
InChIKeyPHLSBOHMJKEABJ-KALPRAJFSA-N
MW452.49 g/mol
LogP4.39
Rot. Bonds3

About (1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 12004633) has the molecular formula C28H21FN2O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[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-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID12004633
Molecular FormulaC28H21FN2O3
Molecular Weight452.49 g/mol
Exact Mass452.15
IUPAC Name(1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIInChI=1S/C28H21FN2O3/c1-16(32)25-24(26(33)17-7-3-2-4-8-17)28(20-9-5-6-10-21(20)30-27(28)34)23-14-11-18-15-19(29)12-13-22(18)31(23)25/h2-15,23-25H,1H3,(H,30,34)/t23-,24+,25-,28-/m1/s1
InChIKeyPHLSBOHMJKEABJ-KALPRAJFSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4921788
US11339170, Example 30
CID 165112197
US11339170, Example 41
CID 165112208
CID 4891810
CID 4891810
(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
(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 12005683
(1'S,2'S,3R,3a'R)-1'-acetyl-7'-fluoro-2'-(4-propylbenzoyl)-2',3a'-dihydro-1'H-spiro[indoline-3,3'-pyrrolo[1,2-a]quinolin]-2-one
CID 16188100
US11325916, Example 34
CID 164885464
US11325916, Example 118
CID 164885545
US11325916, Example 135
CID 164885562
(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140558
US20230331734, Example 2
CID 169489768

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[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-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 12004633) is (1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[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-2'-benzoyl-7'-fluorospiro[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-2'-benzoyl-7'-fluorospiro[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)c2ccccc2)[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-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is PHLSBOHMJKEABJ-KALPRAJFSA-N. The full InChI is InChI=1S/C28H21FN2O3/c1-16(32)25-24(26(33)17-7-3-2-4-8-17)28(20-9-5-6-10-21(20)30-27(28)34)23-14-11-18-15-19(29)12-13-22(18)31(23)25/h2-15,23-25H,1H3,(H,30,34)/t23-,24+,25-,28-/m1/s1.
What are the key properties of (1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 452.49 g/mol, XLogP of 4.39, 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-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 12004633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).