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

C28H20F2N2O3 — CID 100819247

IUPAC(1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)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(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12
InChIInChI=1S/C28H20F2N2O3/c1-15(33)25-24(26(34)16-6-9-18(29)10-7-16)28(20-4-2-3-5-21(20)31-27(28)35)23-13-8-17-14-19(30)11-12-22(17)32(23)25/h2-14,23-25H,1H3,(H,31,35)/t23-,24+,25+,28-/m0/s1
InChIKeyHFMMCFRSDDRWCH-FQJHJXCSSA-N
MW470.48 g/mol
LogP4.53
Rot. Bonds3

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

(1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100819247) has the molecular formula C28H20F2N2O3 and a molecular weight of 470.48 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID100819247
Molecular FormulaC28H20F2N2O3
Molecular Weight470.48 g/mol
Exact Mass470.14
IUPAC Name(1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)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(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12
InChIInChI=1S/C28H20F2N2O3/c1-15(33)25-24(26(34)16-6-9-18(29)10-7-16)28(20-4-2-3-5-21(20)31-27(28)35)23-13-8-17-14-19(30)11-12-22(17)32(23)25/h2-14,23-25H,1H3,(H,31,35)/t23-,24+,25+,28-/m0/s1
InChIKeyHFMMCFRSDDRWCH-FQJHJXCSSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1'R,2'S,3R,3'aR)-1'-acetyl-2'-(4-chlorobenzoyl)-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 40937193
1'-acetyl-7'-fluoro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3543024
(1'S,2'R,3R,3'aS)-1'-acetyl-7'-fluoro-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 92507739
(1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6586681
(2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one
CID 92507430
7'-chloro-1'-(2,2-dimethylpropanoyl)-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3699043
(1'R,2'R,3S,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 162970355
[4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
CID 100832275
(1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326961
7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4872246
(1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326696
2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
CID 3695351

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100819247) is (1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)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'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)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(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12.
What is the InChIKey of (1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is HFMMCFRSDDRWCH-FQJHJXCSSA-N. The full InChI is InChI=1S/C28H20F2N2O3/c1-15(33)25-24(26(34)16-6-9-18(29)10-7-16)28(20-4-2-3-5-21(20)31-27(28)35)23-13-8-17-14-19(30)11-12-22(17)32(23)25/h2-14,23-25H,1H3,(H,31,35)/t23-,24+,25+,28-/m0/s1.
What are the key properties of (1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 470.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100819247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).