(2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one

C25H27ClN2O3 — CID 51666967

About (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one

(2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one (PubChem CID 51666967) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one
• PubChem CID: 51666967
• Molecular Formula: C25H27ClN2O3
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.17
• IUPAC Name: (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one
• SMILES: COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)[C@H](C)Cl)[C@@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C25H27ClN2O3/c1-16(26)25(29)28-24(18-9-13-21(31-3)14-10-18)22-6-4-5-19(23(22)27-28)15-17-7-11-20(30-2)12-8-17/h7-16,22,24H,4-6H2,1-3H3/b19-15+/t16-,22+,24+/m0/s1
• InChIKey: GYNVNGXUPLDWFT-HKIFPZPMSA-N
• XLogP: 5.45
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one?

The IUPAC name of (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one (CID 51666967) is (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one.

What is the SMILES notation for (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one?

The canonical SMILES for (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one is COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)[C@H](C)Cl)[C@@H]3c2ccc(OC)cc2)cc1.

What is the InChIKey of (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one?

The InChIKey is GYNVNGXUPLDWFT-HKIFPZPMSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-16(26)25(29)28-24(18-9-13-21(31-3)14-10-18)22-6-4-5-19(23(22)27-28)15-17-7-11-20(30-2)12-8-17/h7-16,22,24H,4-6H2,1-3H3/b19-15+/t16-,22+,24+/m0/s1.

What are the key properties of (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one?

(2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one has a molecular weight of 438.96 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloropropan-1-one is sourced from PubChem (CID 51666967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).