(1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C27H19ClN2O3 — CID 2046542

IUPAC(1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCC(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12
InChIInChI=1S/C27H19ClN2O3/c1-15(31)24-23(17-5-4-12-29-14-17)27(25(32)19-6-2-3-7-20(19)26(27)33)22-11-8-16-13-18(28)9-10-21(16)30(22)24/h2-14,22-24H,1H3/t22-,23-,24-/m1/s1
InChIKeyQCVXZSKFQOKCRS-WXFUMESZSA-N
MW454.91 g/mol
LogP4.76
Rot. Bonds2

About (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 2046542) has the molecular formula C27H19ClN2O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
PubChem CID2046542
Molecular FormulaC27H19ClN2O3
Molecular Weight454.91 g/mol
Exact Mass454.11
IUPAC Name(1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCC(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12
InChIInChI=1S/C27H19ClN2O3/c1-15(31)24-23(17-5-4-12-29-14-17)27(25(32)19-6-2-3-7-20(19)26(27)33)22-11-8-16-13-18(28)9-10-21(16)30(22)24/h2-14,22-24H,1H3/t22-,23-,24-/m1/s1
InChIKeyQCVXZSKFQOKCRS-WXFUMESZSA-N
XLogP4.76
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3aR)-1-acetyl-7-chloro-2-(4-chlorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 40928971
(1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 6589004
(1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 41010573
1-acetyl-7-chloro-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3994360
(1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 92507851
(1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100824444
(1S,2R,3aS)-1-benzoyl-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100867418
7-chloro-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3659100
(1S,2R,3aR)-1-benzoyl-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 92967057
(1R,2R,3aS)-7-chloro-1-(4-methylbenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98183598
(1R,2R,3aR)-1-acetyl-7-fluoro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 40978236
1-benzoyl-7-chloro-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 4896757

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The IUPAC name of (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 2046542) is (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.
What is the SMILES notation for (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The canonical SMILES for (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12.
What is the InChIKey of (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The InChIKey is QCVXZSKFQOKCRS-WXFUMESZSA-N. The full InChI is InChI=1S/C27H19ClN2O3/c1-15(31)24-23(17-5-4-12-29-14-17)27(25(32)19-6-2-3-7-20(19)26(27)33)22-11-8-16-13-18(28)9-10-21(16)30(22)24/h2-14,22-24H,1H3/t22-,23-,24-/m1/s1.
What are the key properties of (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
(1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 454.91 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR)-1-acetyl-7-chloro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 2046542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).