(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide

C24H31Cl2N3O2 — CID 11510991

IUPAC(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
SMILESCO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C24H31Cl2N3O2/c1-23(2)13-17(14-24(3,4)29(23)5)28-22(30)21(31-6)9-7-8-16-10-15-11-18(25)19(26)12-20(15)27-16/h7-12,17,27H,13-14H2,1-6H3,(H,28,30)/b8-7+,21-9+
InChIKeyNAQKKRDQKSXZSM-JTWVDUCRSA-N
MW464.44 g/mol
LogP5.79
Rot. Bonds5

About (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide

(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide (PubChem CID 11510991) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
PubChem CID11510991
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC Name(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
SMILESCO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C24H31Cl2N3O2/c1-23(2)13-17(14-24(3,4)29(23)5)28-22(30)21(31-6)9-7-8-16-10-15-11-18(25)19(26)12-20(15)27-16/h7-12,17,27H,13-14H2,1-6H3,(H,28,30)/b8-7+,21-9+
InChIKeyNAQKKRDQKSXZSM-JTWVDUCRSA-N
XLogP5.79
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide (CID 11510991) is (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide is CO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide?
The InChIKey is NAQKKRDQKSXZSM-JTWVDUCRSA-N. The full InChI is InChI=1S/C24H31Cl2N3O2/c1-23(2)13-17(14-24(3,4)29(23)5)28-22(30)21(31-6)9-7-8-16-10-15-11-18(25)19(26)12-20(15)27-16/h7-12,17,27H,13-14H2,1-6H3,(H,28,30)/b8-7+,21-9+.
What are the key properties of (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide?
(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide has a molecular weight of 464.44 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide is sourced from PubChem (CID 11510991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).