N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide

C29H23N5O5 — CID 3817377

About N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3817377) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3817377
• Molecular Formula: C29H23N5O5
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.17
• IUPAC Name: N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: N#CCCCn1c(O)c(/N=N/C(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H23N5O5/c30-14-6-7-15-34-23-11-5-4-10-21(23)26(29(34)37)32-33-28(36)22(31-27(35)20-8-2-1-3-9-20)16-19-12-13-24-25(17-19)39-18-38-24/h1-5,8-13,16-17,37H,6-7,15,18H2,(H,31,35)/b22-16?,33-32+
• InChIKey: XAKLFDOJWRVFAN-IQINYDOISA-N
• XLogP: 5.46
• TPSA: 138.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3817377) is N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide is N#CCCCn1c(O)c(/N=N/C(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21.

What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XAKLFDOJWRVFAN-IQINYDOISA-N. The full InChI is InChI=1S/C29H23N5O5/c30-14-6-7-15-34-23-11-5-4-10-21(23)26(29(34)37)32-33-28(36)22(31-27(35)20-8-2-1-3-9-20)16-19-12-13-24-25(17-19)39-18-38-24/h1-5,8-13,16-17,37H,6-7,15,18H2,(H,31,35)/b22-16?,33-32+.

What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 521.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3817377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).