N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline

C26H29N5 — CID 154654755

About N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline

N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 154654755) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

• Compound Name: N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline
• PubChem CID: 154654755
• Molecular Formula: C26H29N5
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.24
• IUPAC Name: N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline
• SMILES: C=C/C=N/C(=C\C)c1ccc2[nH]nc(C(=C)Nc3ccc(CN4CCCC4)cc3)c2c1
• InChI: InChI=1S/C26H29N5/c1-4-14-27-24(5-2)21-10-13-25-23(17-21)26(30-29-25)19(3)28-22-11-8-20(9-12-22)18-31-15-6-7-16-31/h4-5,8-14,17,28H,1,3,6-7,15-16,18H2,2H3,(H,29,30)/b24-5-,27-14+
• InChIKey: IVECAKFQDTZXHL-FFHWCEALSA-N
• XLogP: 5.86
• TPSA: 56.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline?

The IUPAC name of N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline (CID 154654755) is N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline.

What is the SMILES notation for N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline?

The canonical SMILES for N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline is C=C/C=N/C(=C\C)c1ccc2[nH]nc(C(=C)Nc3ccc(CN4CCCC4)cc3)c2c1.

What is the InChIKey of N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline?

The InChIKey is IVECAKFQDTZXHL-FFHWCEALSA-N. The full InChI is InChI=1S/C26H29N5/c1-4-14-27-24(5-2)21-10-13-25-23(17-21)26(30-29-25)19(3)28-22-11-8-20(9-12-22)18-31-15-6-7-16-31/h4-5,8-14,17,28H,1,3,6-7,15-16,18H2,2H3,(H,29,30)/b24-5-,27-14+.

What are the key properties of N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline?

N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 411.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-1H-indazol-3-yl]ethenyl]-4-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 154654755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).