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

C27H29Cl2N3O3 — CID 44533586

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C27H29Cl2N3O3/c1-34-26(9-5-6-21-16-19-17-23(28)24(29)18-25(19)30-21)27(33)31-20-10-12-32(13-11-20)14-15-35-22-7-3-2-4-8-22/h2-9,16-18,20,30H,10-15H2,1H3,(H,31,33)/b6-5+,26-9-
InChIKeyRDFIGGYSNSLILV-QOEJBESESA-N
MW514.45 g/mol
LogP5.68
Rot. Bonds9

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

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide (PubChem CID 44533586) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide
PubChem CID44533586
Molecular FormulaC27H29Cl2N3O3
Molecular Weight514.45 g/mol
Exact Mass513.16
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C27H29Cl2N3O3/c1-34-26(9-5-6-21-16-19-17-23(28)24(29)18-25(19)30-21)27(33)31-20-10-12-32(13-11-20)14-15-35-22-7-3-2-4-8-22/h2-9,16-18,20,30H,10-15H2,1H3,(H,31,33)/b6-5+,26-9-
InChIKeyRDFIGGYSNSLILV-QOEJBESESA-N
XLogP5.68
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide (CID 44533586) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide?
The InChIKey is RDFIGGYSNSLILV-QOEJBESESA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-34-26(9-5-6-21-16-19-17-23(28)24(29)18-25(19)30-21)27(33)31-20-10-12-32(13-11-20)14-15-35-22-7-3-2-4-8-22/h2-9,16-18,20,30H,10-15H2,1H3,(H,31,33)/b6-5+,26-9-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide has a molecular weight of 514.45 g/mol, XLogP of 5.68, 9 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-[1-(2-phenoxyethyl)piperidin-4-yl]penta-2,4-dienamide is sourced from PubChem (CID 44533586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).