N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C28H26N6O4 — CID 135580842

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 135580842) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
• PubChem CID: 135580842
• Molecular Formula: C28H26N6O4
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
• SMILES: Cc1[nH]c2ccccc2c1/C=N/NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H26N6O4/c1-18-24(23-6-4-5-7-25(23)30-18)17-29-32-28(36)26(16-19-8-12-21(13-9-19)33(2)3)31-27(35)20-10-14-22(15-11-20)34(37)38/h4-17,30H,1-3H3,(H,31,35)(H,32,36)/b26-16-,29-17+
• InChIKey: WCLDWGTYQOBDPW-ROSBBMSDSA-N
• XLogP: 4.37
• TPSA: 132.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 135580842) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?

The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?

The InChIKey is WCLDWGTYQOBDPW-ROSBBMSDSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-18-24(23-6-4-5-7-25(23)30-18)17-29-32-28(36)26(16-19-8-12-21(13-9-19)33(2)3)31-27(35)20-10-14-22(15-11-20)34(37)38/h4-17,30H,1-3H3,(H,31,35)(H,32,36)/b26-16-,29-17+.

What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 510.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 135580842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).