(E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C31H35Cl2N3O — CID 70167298

IUPAC(E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCC(C1CCN(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)CC1)N1C2CCC1CC(c1c[nH]c3ccccc13)C2
InChIInChI=1S/C31H35Cl2N3O/c1-20(21-10-13-35(14-11-21)15-12-31(37)22-6-9-28(32)29(33)18-22)36-24-7-8-25(36)17-23(16-24)27-19-34-30-5-3-2-4-26(27)30/h2-6,9,12,15,18-21,23-25,34H,7-8,10-11,13-14,16-17H2,1H3/b15-12+
InChIKeyHBLGICUPTOFWDP-NTCAYCPXSA-N
MW536.55 g/mol
LogP7.68
Rot. Bonds6

About (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 70167298) has the molecular formula C31H35Cl2N3O and a molecular weight of 536.55 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID70167298
Molecular FormulaC31H35Cl2N3O
Molecular Weight536.55 g/mol
Exact Mass535.22
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCC(C1CCN(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)CC1)N1C2CCC1CC(c1c[nH]c3ccccc13)C2
InChIInChI=1S/C31H35Cl2N3O/c1-20(21-10-13-35(14-11-21)15-12-31(37)22-6-9-28(32)29(33)18-22)36-24-7-8-25(36)17-23(16-24)27-19-34-30-5-3-2-4-26(27)30/h2-6,9,12,15,18-21,23-25,34H,7-8,10-11,13-14,16-17H2,1H3/b15-12+
InChIKeyHBLGICUPTOFWDP-NTCAYCPXSA-N
XLogP7.68
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(3,4-dichlorophenyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 84558891
(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
3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-indole
CID 10037310
(E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 70167520
3-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 69407582
3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 70166096
4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 159998443
1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 69417880
3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 67080706
N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide
CID 159171557
(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide
CID 44534006
(E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 70167595

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 70167298) is (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is CC(C1CCN(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)CC1)N1C2CCC1CC(c1c[nH]c3ccccc13)C2.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HBLGICUPTOFWDP-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H35Cl2N3O/c1-20(21-10-13-35(14-11-21)15-12-31(37)22-6-9-28(32)29(33)18-22)36-24-7-8-25(36)17-23(16-24)27-19-34-30-5-3-2-4-26(27)30/h2-6,9,12,15,18-21,23-25,34H,7-8,10-11,13-14,16-17H2,1H3/b15-12+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 536.55 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70167298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).