(E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide

C27H32IN3O2 — CID 44533373

IUPAC(E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(I)cc1)NCCCCCN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C27H32IN3O2/c28-22-7-4-20(5-8-22)6-11-27(33)29-14-2-1-3-15-31-16-12-21(13-17-31)25-19-30-26-10-9-23(32)18-24(25)26/h4-11,18-19,21,30,32H,1-3,12-17H2,(H,29,33)/b11-6+
InChIKeyQBLDZEWRWMWLCL-IZZDOVSWSA-N
MW557.48 g/mol
LogP5.66
Rot. Bonds9

About (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide

(E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide (PubChem CID 44533373) has the molecular formula C27H32IN3O2 and a molecular weight of 557.48 g/mol. Its IUPAC name is (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide
PubChem CID44533373
Molecular FormulaC27H32IN3O2
Molecular Weight557.48 g/mol
Exact Mass557.15
IUPAC Name(E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(I)cc1)NCCCCCN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C27H32IN3O2/c28-22-7-4-20(5-8-22)6-11-27(33)29-14-2-1-3-15-31-16-12-21(13-17-31)25-19-30-26-10-9-23(32)18-24(25)26/h4-11,18-19,21,30,32H,1-3,12-17H2,(H,29,33)/b11-6+
InChIKeyQBLDZEWRWMWLCL-IZZDOVSWSA-N
XLogP5.66
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-5-phenylpenta-2,4-dienamide
CID 44533348
(Z)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595400
(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 44533324
(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
3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indol-5-ol
CID 21469424
(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
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124
[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate
CID 10814826
(E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one
CID 70167609
[2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate
CID 54518715
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide (CID 44533373) is (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide is O=C(/C=C/c1ccc(I)cc1)NCCCCCN1CCC(c2c[nH]c3ccc(O)cc23)CC1.
What is the InChIKey of (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide?
The InChIKey is QBLDZEWRWMWLCL-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H32IN3O2/c28-22-7-4-20(5-8-22)6-11-27(33)29-14-2-1-3-15-31-16-12-21(13-17-31)25-19-30-26-10-9-23(32)18-24(25)26/h4-11,18-19,21,30,32H,1-3,12-17H2,(H,29,33)/b11-6+.
What are the key properties of (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide?
(E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide has a molecular weight of 557.48 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]-3-(4-iodophenyl)prop-2-enamide is sourced from PubChem (CID 44533373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).