(E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one

C23H23Cl2N3O — CID 44526869

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(NCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H23Cl2N3O/c24-20-7-5-16(13-21(20)25)6-8-23(29)28-11-9-18(10-12-28)26-14-17-15-27-22-4-2-1-3-19(17)22/h1-8,13,15,18,26-27H,9-12,14H2/b8-6+
InChIKeyHHBZOCGNVOEUAN-SOFGYWHQSA-N
MW428.36 g/mol
LogP5.27
Rot. Bonds5

About (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 44526869) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID44526869
Molecular FormulaC23H23Cl2N3O
Molecular Weight428.36 g/mol
Exact Mass427.12
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(NCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H23Cl2N3O/c24-20-7-5-16(13-21(20)25)6-8-23(29)28-11-9-18(10-12-28)26-14-17-15-27-22-4-2-1-3-19(17)22/h1-8,13,15,18,26-27H,9-12,14H2/b8-6+
InChIKeyHHBZOCGNVOEUAN-SOFGYWHQSA-N
XLogP5.27
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Gsk983
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CID 44413409
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(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
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(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide
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(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
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one (CID 44526869) is (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(NCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HHBZOCGNVOEUAN-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H23Cl2N3O/c24-20-7-5-16(13-21(20)25)6-8-23(29)28-11-9-18(10-12-28)26-14-17-15-27-22-4-2-1-3-19(17)22/h1-8,13,15,18,26-27H,9-12,14H2/b8-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 428.36 g/mol, XLogP of 5.27, 5 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)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44526869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).