(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

C27H20FN3O3 — CID 92507739

IUPAC(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
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12
InChIInChI=1S/C27H20FN3O3/c1-15(32)24-23(25(33)20-8-4-5-13-29-20)27(18-6-2-3-7-19(18)30-26(27)34)22-12-9-16-14-17(28)10-11-21(16)31(22)24/h2-14,22-24H,1H3,(H,30,34)/t22-,23+,24+,27+/m0/s1
InChIKeyMNWPLQCHKQSOJI-ZOJNDGCKSA-N
MW453.47 g/mol
LogP3.78
Rot. Bonds3

About (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

(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 (PubChem CID 92507739) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92507739
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC Name(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
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12
InChIInChI=1S/C27H20FN3O3/c1-15(32)24-23(25(33)20-8-4-5-13-29-20)27(18-6-2-3-7-19(18)30-26(27)34)22-12-9-16-14-17(28)10-11-21(16)31(22)24/h2-14,22-24H,1H3,(H,30,34)/t22-,23+,24+,27+/m0/s1
InChIKeyMNWPLQCHKQSOJI-ZOJNDGCKSA-N
XLogP3.78
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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'R,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 2009584
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,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124793397
(1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100881129
(1'S,2'R,3R,3'aR)-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6589188
(1'R,2'R,3S,3'aS)-1'-acetyl-2'-(2-fluorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6588903
(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
(1'S,2'R,3S,3'aR)-1'-acetyl-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124773556
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12.
What is the InChIKey of (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?
The InChIKey is MNWPLQCHKQSOJI-ZOJNDGCKSA-N. The full InChI is InChI=1S/C27H20FN3O3/c1-15(32)24-23(25(33)20-8-4-5-13-29-20)27(18-6-2-3-7-19(18)30-26(27)34)22-12-9-16-14-17(28)10-11-21(16)31(22)24/h2-14,22-24H,1H3,(H,30,34)/t22-,23+,24+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92507739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).