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

C28H31Cl2N3O2 — CID 44533394

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H31Cl2N3O2/c1-35-27(10-5-9-23-17-22-18-24(29)25(30)19-26(22)32-23)28(34)31-13-6-14-33-15-11-21(12-16-33)20-7-3-2-4-8-20/h2-5,7-10,17-19,21,32H,6,11-16H2,1H3,(H,31,34)/b9-5+,27-10-
InChIKeyOEDVSFNVTADPCJ-MOAIHYDFSA-N
MW512.48 g/mol
LogP6.40
Rot. Bonds9

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

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide (PubChem CID 44533394) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-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-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide
PubChem CID44533394
Molecular FormulaC28H31Cl2N3O2
Molecular Weight512.48 g/mol
Exact Mass511.18
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H31Cl2N3O2/c1-35-27(10-5-9-23-17-22-18-24(29)25(30)19-26(22)32-23)28(34)31-13-6-14-33-15-11-21(12-16-33)20-7-3-2-4-8-20/h2-5,7-10,17-19,21,32H,6,11-16H2,1H3,(H,31,34)/b9-5+,27-10-
InChIKeyOEDVSFNVTADPCJ-MOAIHYDFSA-N
XLogP6.40
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 56.40
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-(4-phenylpiperidin-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-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide (CID 44533394) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-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-(4-phenylpiperidin-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-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCC(c2ccccc2)CC1.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide?
The InChIKey is OEDVSFNVTADPCJ-MOAIHYDFSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c1-35-27(10-5-9-23-17-22-18-24(29)25(30)19-26(22)32-23)28(34)31-13-6-14-33-15-11-21(12-16-33)20-7-3-2-4-8-20/h2-5,7-10,17-19,21,32H,6,11-16H2,1H3,(H,31,34)/b9-5+,27-10-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide has a molecular weight of 512.48 g/mol, XLogP of 6.40, 9 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-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide is sourced from PubChem (CID 44533394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).