5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide

C22H29Cl2N3O2 — CID 173299060

About 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide

5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide (PubChem CID 173299060) has the molecular formula C22H29Cl2N3O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide.

Molecular Properties

• Compound Name: 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide
• PubChem CID: 173299060
• Molecular Formula: C22H29Cl2N3O2
• Molecular Weight: 438.40 g/mol
• Exact Mass: 437.16
• IUPAC Name: 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide
• SMILES: COC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)N(C)C(N(C)C)C(C)(C)C
• InChI: InChI=1S/C22H29Cl2N3O2/c1-22(2,3)21(26(4)5)27(6)20(28)19(29-7)10-8-9-15-11-14-12-16(23)17(24)13-18(14)25-15/h8-13,21,25H,1-7H3
• InChIKey: KDRYXDFBRVDIJI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide?

The IUPAC name of 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide (CID 173299060) is 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide.

What is the SMILES notation for 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide?

The canonical SMILES for 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide is COC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)N(C)C(N(C)C)C(C)(C)C.

What is the InChIKey of 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide?

The InChIKey is KDRYXDFBRVDIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O2/c1-22(2,3)21(26(4)5)27(6)20(28)19(29-7)10-8-9-15-11-14-12-16(23)17(24)13-18(14)25-15/h8-13,21,25H,1-7H3.

What are the key properties of 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide?

5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide has a molecular weight of 438.40 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dichloro-1H-indol-2-yl)-N-[1-(dimethylamino)-2,2-dimethylpropyl]-2-methoxy-N-methylpenta-2,4-dienamide is sourced from PubChem (CID 173299060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).