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

C27H31Cl2N3O — CID 44533610

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C27H31Cl2N3O/c28-24-12-10-20(17-25(24)29)11-13-27(33)30-14-4-1-5-15-32-16-6-7-21(19-32)23-18-31-26-9-3-2-8-22(23)26/h2-3,8-13,17-18,21,31H,1,4-7,14-16,19H2,(H,30,33)/b13-11+
InChIKeyYLQZKMMSVLCCHI-ACCUITESSA-N
MW484.47 g/mol
LogP6.65
Rot. Bonds9

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533610) has the molecular formula C27H31Cl2N3O and a molecular weight of 484.47 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533610
Molecular FormulaC27H31Cl2N3O
Molecular Weight484.47 g/mol
Exact Mass483.18
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C27H31Cl2N3O/c28-24-12-10-20(17-25(24)29)11-13-27(33)30-14-4-1-5-15-32-16-6-7-21(19-32)23-18-31-26-9-3-2-8-22(23)26/h2-3,8-13,17-18,21,31H,1,4-7,14-16,19H2,(H,30,33)/b13-11+
InChIKeyYLQZKMMSVLCCHI-ACCUITESSA-N
XLogP6.65
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 823206
Gsk983
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CID 11397926
3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole
CID 44413409
N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
CID 126738293
1-[4-(1H-indol-3-yl)piperidino]ethan-1-one
CID 2728359
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11627840
(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 132942960
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CID 134562941
(E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
CID 145100143
(3-chloro-4-fluorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298375
(3,4-dichlorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298410

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide (CID 44533610) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(c2c[nH]c3ccccc23)C1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is YLQZKMMSVLCCHI-ACCUITESSA-N. The full InChI is InChI=1S/C27H31Cl2N3O/c28-24-12-10-20(17-25(24)29)11-13-27(33)30-14-4-1-5-15-32-16-6-7-21(19-32)23-18-31-26-9-3-2-8-22(23)26/h2-3,8-13,17-18,21,31H,1,4-7,14-16,19H2,(H,30,33)/b13-11+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 484.47 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).