(2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide

C26H28ClN3O2 — CID 10742167

IUPAC(2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc(O)c(Cl)c1)NCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H28ClN3O2/c27-23-17-19(9-10-25(23)31)5-1-4-8-26(32)28-13-16-30-14-11-20(12-15-30)22-18-29-24-7-3-2-6-21(22)24/h1-10,17-18,20,29,31H,11-16H2,(H,28,32)/b5-1+,8-4+
InChIKeyIIJQQTQIYYXRDB-LZSLGQGWSA-N
MW449.98 g/mol
LogP5.09
Rot. Bonds7

About (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide

(2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide (PubChem CID 10742167) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
PubChem CID10742167
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name(2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc(O)c(Cl)c1)NCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H28ClN3O2/c27-23-17-19(9-10-25(23)31)5-1-4-8-26(32)28-13-16-30-14-11-20(12-15-30)22-18-29-24-7-3-2-6-21(22)24/h1-10,17-18,20,29,31H,11-16H2,(H,28,32)/b5-1+,8-4+
InChIKeyIIJQQTQIYYXRDB-LZSLGQGWSA-N
XLogP5.09
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide (CID 10742167) is (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide is O=C(/C=C/C=C/c1ccc(O)c(Cl)c1)NCCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?
The InChIKey is IIJQQTQIYYXRDB-LZSLGQGWSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-23-17-19(9-10-25(23)31)5-1-4-8-26(32)28-13-16-30-14-11-20(12-15-30)22-18-29-24-7-3-2-6-21(22)24/h1-10,17-18,20,29,31H,11-16H2,(H,28,32)/b5-1+,8-4+.
What are the key properties of (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?
(2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide has a molecular weight of 449.98 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3-chloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide is sourced from PubChem (CID 10742167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).