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

C28H22N2O3 — CID 51900842

IUPAC(1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H22N2O3/c1-17(31)26-28(20-12-6-7-13-21(20)29-27(28)33)24(25(32)19-10-3-2-4-11-19)23-16-15-18-9-5-8-14-22(18)30(23)26/h2-16,23-24,26H,1H3,(H,29,33)/t23-,24-,26+,28+/m1/s1
InChIKeyZEGVXLUHOKDANN-SEDKXUNQSA-N
MW434.50 g/mol
LogP4.25
Rot. Bonds3

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

(1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 51900842) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID51900842
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name(1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H22N2O3/c1-17(31)26-28(20-12-6-7-13-21(20)29-27(28)33)24(25(32)19-10-3-2-4-11-19)23-16-15-18-9-5-8-14-22(18)30(23)26/h2-16,23-24,26H,1H3,(H,29,33)/t23-,24-,26+,28+/m1/s1
InChIKeyZEGVXLUHOKDANN-SEDKXUNQSA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 99664630
(1'R,3R,3'R,3'aS)-1',3'-bis(4-methoxybenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98309890
1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 75120821
(1'R,3R,3'R,3'aS)-1'-(3,4-dimethoxybenzoyl)-3'-(4-methoxybenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98309751
3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 75120829
(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
(1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124825268
ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 162861000
(1'R,2'S,3S,3'aS)-1'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124823248
(1'R,2'S,3R)-1'-benzoyl-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 127254809
(1'R,2'S,3R,3'aS)-1',2'-bis(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100874804
(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

Frequently Asked Questions

What is the IUPAC name of (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 51900842) is (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is ZEGVXLUHOKDANN-SEDKXUNQSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-17(31)26-28(20-12-6-7-13-21(20)29-27(28)33)24(25(32)19-10-3-2-4-11-19)23-16-15-18-9-5-8-14-22(18)30(23)26/h2-16,23-24,26H,1H3,(H,29,33)/t23-,24-,26+,28+/m1/s1.
What are the key properties of (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 434.50 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 51900842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).