(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide

C23H29Cl2N3O2 — CID 44533167

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCCC[C@@H]1C
InChIInChI=1S/C23H29Cl2N3O2/c1-16-7-3-4-11-28(16)12-6-10-26-23(29)22(30-2)9-5-8-18-13-17-14-19(24)20(25)15-21(17)27-18/h5,8-9,13-16,27H,3-4,6-7,10-12H2,1-2H3,(H,26,29)/b8-5+,22-9-/t16-/m0/s1
InChIKeyWJVNIRVCFWWYIQ-CMAYDZCXSA-N
MW450.41 g/mol
LogP5.40
Rot. Bonds8

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

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide (PubChem CID 44533167) has the molecular formula C23H29Cl2N3O2 and a molecular weight of 450.41 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
PubChem CID44533167
Molecular FormulaC23H29Cl2N3O2
Molecular Weight450.41 g/mol
Exact Mass449.16
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCCC[C@@H]1C
InChIInChI=1S/C23H29Cl2N3O2/c1-16-7-3-4-11-28(16)12-6-10-26-23(29)22(30-2)9-5-8-18-13-17-14-19(24)20(25)15-21(17)27-18/h5,8-9,13-16,27H,3-4,6-7,10-12H2,1-2H3,(H,26,29)/b8-5+,22-9-/t16-/m0/s1
InChIKeyWJVNIRVCFWWYIQ-CMAYDZCXSA-N
XLogP5.40
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide (CID 44533167) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]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-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCCC[C@@H]1C.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide?
The InChIKey is WJVNIRVCFWWYIQ-CMAYDZCXSA-N. The full InChI is InChI=1S/C23H29Cl2N3O2/c1-16-7-3-4-11-28(16)12-6-10-26-23(29)22(30-2)9-5-8-18-13-17-14-19(24)20(25)15-21(17)27-18/h5,8-9,13-16,27H,3-4,6-7,10-12H2,1-2H3,(H,26,29)/b8-5+,22-9-/t16-/m0/s1.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide has a molecular weight of 450.41 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide is sourced from PubChem (CID 44533167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).