(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide

C27H32Cl2N4O2 — CID 44533624

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide (PubChem CID 44533624) has the molecular formula C27H32Cl2N4O2 and a molecular weight of 515.49 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide
• PubChem CID: 44533624
• Molecular Formula: C27H32Cl2N4O2
• Molecular Weight: 515.49 g/mol
• Exact Mass: 514.19
• IUPAC Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide
• SMILES: CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN(C)CCN(C)c1ccccc1
• InChI: InChI=1S/C27H32Cl2N4O2/c1-32(15-16-33(2)22-10-5-4-6-11-22)14-8-13-30-27(34)26(35-3)12-7-9-21-17-20-18-23(28)24(29)19-25(20)31-21/h4-7,9-12,17-19,31H,8,13-16H2,1-3H3,(H,30,34)/b9-7+,26-12-
• InChIKey: BGFYKKYIRZOLOA-IXUMQIDOSA-N
• XLogP: 5.59
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide?

The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide (CID 44533624) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide.

What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide?

The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN(C)CCN(C)c1ccccc1.

What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide?

The InChIKey is BGFYKKYIRZOLOA-IXUMQIDOSA-N. The full InChI is InChI=1S/C27H32Cl2N4O2/c1-32(15-16-33(2)22-10-5-4-6-11-22)14-8-13-30-27(34)26(35-3)12-7-9-21-17-20-18-23(28)24(29)19-25(20)31-21/h4-7,9-12,17-19,31H,8,13-16H2,1-3H3,(H,30,34)/b9-7+,26-12-.

What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide?

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide has a molecular weight of 515.49 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]penta-2,4-dienamide is sourced from PubChem (CID 44533624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).