[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate

C29H33N3O4 — CID 10814826

IUPAC[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C=C/C(=O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)ccc1OC(C)=O
InChIInChI=1S/C29H33N3O4/c1-21(33)36-27-12-11-22(19-28(27)35-2)7-3-6-10-29(34)30-15-18-32-16-13-23(14-17-32)25-20-31-26-9-5-4-8-24(25)26/h3-12,19-20,23,31H,13-18H2,1-2H3,(H,30,34)/b7-3+,10-6+
InChIKeyXTENRICKNGIPEB-ASVGJQBISA-N
MW487.60 g/mol
LogP4.67
Rot. Bonds9

About [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate

[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate (PubChem CID 10814826) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate
PubChem CID10814826
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C=C/C(=O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)ccc1OC(C)=O
InChIInChI=1S/C29H33N3O4/c1-21(33)36-27-12-11-22(19-28(27)35-2)7-3-6-10-29(34)30-15-18-32-16-13-23(14-17-32)25-20-31-26-9-5-4-8-24(25)26/h3-12,19-20,23,31H,13-18H2,1-2H3,(H,30,34)/b7-3+,10-6+
InChIKeyXTENRICKNGIPEB-ASVGJQBISA-N
XLogP4.67
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate
CID 54518715
(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide
CID 23046179
5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
CID 54305331
(2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
CID 10530187
(2E,4E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-5-phenylpenta-2,4-dienamide
CID 44533348
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
CID 6439232
(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 44533324
(E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol
CID 67923274
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]benzamide
CID 54526531
(Z)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595400
(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide
CID 44534006

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate (CID 10814826) is [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate is COc1cc(/C=C/C=C/C(=O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)ccc1OC(C)=O.
What is the InChIKey of [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate?
The InChIKey is XTENRICKNGIPEB-ASVGJQBISA-N. The full InChI is InChI=1S/C29H33N3O4/c1-21(33)36-27-12-11-22(19-28(27)35-2)7-3-6-10-29(34)30-15-18-32-16-13-23(14-17-32)25-20-31-26-9-5-4-8-24(25)26/h3-12,19-20,23,31H,13-18H2,1-2H3,(H,30,34)/b7-3+,10-6+.
What are the key properties of [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate?
[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate has a molecular weight of 487.60 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 10814826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).