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

C27H29Cl2N3O — CID 70166096

IUPAC3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H29Cl2N3O/c28-24-7-5-19(17-25(24)29)6-8-27(33)32-15-11-21(12-16-32)31-13-9-20(10-14-31)23-18-30-26-4-2-1-3-22(23)26/h1-8,17-18,20-21,30H,9-16H2
InChIKeyOGGOXQIGJLAJRP-UHFFFAOYSA-N
MW482.46 g/mol
LogP6.36
Rot. Bonds4

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

3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 70166096) has the molecular formula C27H29Cl2N3O and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID70166096
Molecular FormulaC27H29Cl2N3O
Molecular Weight482.46 g/mol
Exact Mass481.17
IUPAC Name3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H29Cl2N3O/c28-24-7-5-19(17-25(24)29)6-8-27(33)32-15-11-21(12-16-32)31-13-9-20(10-14-31)23-18-30-26-4-2-1-3-22(23)26/h1-8,17-18,20-21,30H,9-16H2
InChIKeyOGGOXQIGJLAJRP-UHFFFAOYSA-N
XLogP6.36
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide
CID 44534006
(E)-3-(3,4-dichlorophenyl)-1-[4-[[(3R,4R)-3-hydroxy-4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534008
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 142173273
4-[(E)-3-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002182
(3,4-dichlorophenyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 84558891
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534340
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534044
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 157146458
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11599335
(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 45481005
1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 44534136
(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606147

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 70166096) is 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OGGOXQIGJLAJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O/c28-24-7-5-19(17-25(24)29)6-8-27(33)32-15-11-21(12-16-32)31-13-9-20(10-14-31)23-18-30-26-4-2-1-3-22(23)26/h1-8,17-18,20-21,30H,9-16H2.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 482.46 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70166096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).