1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone

C32H35ClN4OS — CID 129449602

About 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone

1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone (PubChem CID 129449602) has the molecular formula C32H35ClN4OS and a molecular weight of 559.18 g/mol. Its IUPAC name is 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
• PubChem CID: 129449602
• Molecular Formula: C32H35ClN4OS
• Molecular Weight: 559.18 g/mol
• Exact Mass: 558.22
• IUPAC Name: 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
• SMILES: CN(C)c1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CSc2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C32H35ClN4OS/c1-35(2)26-14-8-22(9-15-26)20-24-6-5-7-29-31(24)34-37(30(38)21-39-28-18-12-25(33)13-19-28)32(29)23-10-16-27(17-11-23)36(3)4/h8-20,29,32H,5-7,21H2,1-4H3/b24-20-/t29-,32+/m1/s1
• InChIKey: XJVWZSUDCMTEDP-WGRSGYLCSA-N
• XLogP: 7.39
• TPSA: 39.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.18
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone?

The IUPAC name of 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone (CID 129449602) is 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone.

What is the SMILES notation for 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone?

The canonical SMILES for 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone is CN(C)c1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CSc2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone?

The InChIKey is XJVWZSUDCMTEDP-WGRSGYLCSA-N. The full InChI is InChI=1S/C32H35ClN4OS/c1-35(2)26-14-8-22(9-15-26)20-24-6-5-7-29-31(24)34-37(30(38)21-39-28-18-12-25(33)13-19-28)32(29)23-10-16-27(17-11-23)36(3)4/h8-20,29,32H,5-7,21H2,1-4H3/b24-20-/t29-,32+/m1/s1.

What are the key properties of 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone?

1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone has a molecular weight of 559.18 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone is sourced from PubChem (CID 129449602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).