N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C29H28BrN5O3 — CID 135936687

About N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135936687) has the molecular formula C29H28BrN5O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135936687
• Molecular Formula: C29H28BrN5O3
• Molecular Weight: 574.48 g/mol
• Exact Mass: 573.14
• IUPAC Name: N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCCn1c(O)c(/N=N/C(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c2cc(Br)ccc21
• InChI: InChI=1S/C29H28BrN5O3/c1-4-16-35-25-15-12-21(30)18-23(25)26(29(35)38)32-33-28(37)24(31-27(36)20-8-6-5-7-9-20)17-19-10-13-22(14-11-19)34(2)3/h5-15,17-18,38H,4,16H2,1-3H3,(H,31,36)/b24-17-,33-32+
• InChIKey: YCZLLRFBFBDFJA-JPKGLDDLSA-N
• XLogP: 6.67
• TPSA: 99.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.48
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135936687) is N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCCn1c(O)c(/N=N/C(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c2cc(Br)ccc21.

What is the InChIKey of N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YCZLLRFBFBDFJA-JPKGLDDLSA-N. The full InChI is InChI=1S/C29H28BrN5O3/c1-4-16-35-25-15-12-21(30)18-23(25)26(29(35)38)32-33-28(37)24(31-27(36)20-8-6-5-7-9-20)17-19-10-13-22(14-11-19)34(2)3/h5-15,17-18,38H,4,16H2,1-3H3,(H,31,36)/b24-17-,33-32+.

What are the key properties of N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 574.48 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135936687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).