5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide

C25H26ClN5O — CID 130368490

About 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide

5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide (PubChem CID 130368490) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
• PubChem CID: 130368490
• Molecular Formula: C25H26ClN5O
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.18
• IUPAC Name: 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
• SMILES: C=N/C=C(Cl)\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(CN4CCCC4)cc3)c2c1
• InChI: InChI=1S/C25H26ClN5O/c1-17(13-20(26)15-27-2)19-7-10-23-22(14-19)24(30-29-23)25(32)28-21-8-5-18(6-9-21)16-31-11-3-4-12-31/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,28,32)(H,29,30)/b17-13+,20-15+
• InChIKey: MOQMQWJLIADCGH-OWFIVAKCSA-N
• XLogP: 5.60
• TPSA: 73.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide (CID 130368490) is 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide is C=N/C=C(Cl)\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(CN4CCCC4)cc3)c2c1.

What is the InChIKey of 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide?

The InChIKey is MOQMQWJLIADCGH-OWFIVAKCSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17(13-20(26)15-27-2)19-7-10-23-22(14-19)24(30-29-23)25(32)28-21-8-5-18(6-9-21)16-31-11-3-4-12-31/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,28,32)(H,29,30)/b17-13+,20-15+.

What are the key properties of 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide?

5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 130368490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).