1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide

C41H53N9O6 — CID 172983332

About 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide (PubChem CID 172983332) has the molecular formula C41H53N9O6 and a molecular weight of 767.93 g/mol. Its IUPAC name is 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide
• PubChem CID: 172983332
• Molecular Formula: C41H53N9O6
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.41
• IUPAC Name: 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide
• SMILES: CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(N/N=C(/C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)cc(C(=O)NCCCN(CC)CC)c1
• InChI: InChI=1S/C41H53N9O6/c1-6-49(7-2)20-10-18-42-38(53)30-22-31(39(54)43-19-11-21-50(8-3)9-4)24-34(23-30)45-40(55)28-12-15-32(16-13-28)47-48-37(27(5)51)41(56)44-33-17-14-29-25-36(52)46-35(29)26-33/h12-17,22-24,26,47H,6-11,18-21,25H2,1-5H3,(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,52)/b48-37-
• InChIKey: VHMVUZWXUOHJQK-AQLOLRCCSA-N
• XLogP: 4.35
• TPSA: 193.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide (CID 172983332) is 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide is CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(N/N=C(/C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)cc(C(=O)NCCCN(CC)CC)c1.

What is the InChIKey of 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide?

The InChIKey is VHMVUZWXUOHJQK-AQLOLRCCSA-N. The full InChI is InChI=1S/C41H53N9O6/c1-6-49(7-2)20-10-18-42-38(53)30-22-31(39(54)43-19-11-21-50(8-3)9-4)24-34(23-30)45-40(55)28-12-15-32(16-13-28)47-48-37(27(5)51)41(56)44-33-17-14-29-25-36(52)46-35(29)26-33/h12-17,22-24,26,47H,6-11,18-21,25H2,1-5H3,(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,52)/b48-37-.

What are the key properties of 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide?

1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 767.93 g/mol, XLogP of 4.35, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[(2Z)-2-[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-ylidene]hydrazinyl]benzoyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 172983332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).