4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid

C28H34N4O3 — CID 2337829

About 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid

4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid (PubChem CID 2337829) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid
• PubChem CID: 2337829
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid
• SMILES: CN(C)c1ccc(/C=C2\CCCC3=C2NN(C(=O)CCC(=O)O)[C@@H]3c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C28H34N4O3/c1-30(2)22-12-8-19(9-13-22)18-21-6-5-7-24-27(21)29-32(25(33)16-17-26(34)35)28(24)20-10-14-23(15-11-20)31(3)4/h8-15,18,28-29H,5-7,16-17H2,1-4H3,(H,34,35)/b21-18+/t28-/m1/s1
• InChIKey: CTOBKRHKWBEMSR-BFKDBJQSSA-N
• XLogP: 4.59
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid (CID 2337829) is 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid is CN(C)c1ccc(/C=C2\CCCC3=C2NN(C(=O)CCC(=O)O)[C@@H]3c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid?

The InChIKey is CTOBKRHKWBEMSR-BFKDBJQSSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-30(2)22-12-8-19(9-13-22)18-21-6-5-7-24-27(21)29-32(25(33)16-17-26(34)35)28(24)20-10-14-23(15-11-20)31(3)4/h8-15,18,28-29H,5-7,16-17H2,1-4H3,(H,34,35)/b21-18+/t28-/m1/s1.

What are the key properties of 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid?

4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid has a molecular weight of 474.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2337829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).