(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

C30H35Cl2N3O — CID 70167520

IUPAC(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
SMILESCc1[nH]c2ccccc2c1C1CCN(CCC2CCN(/C=C/C(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c1-21-30(25-4-2-3-5-28(25)33-21)23-11-17-35(18-12-23)16-10-22-8-14-34(15-9-22)19-13-29(36)24-6-7-26(31)27(32)20-24/h2-7,13,19-20,22-23,33H,8-12,14-18H2,1H3/b19-13+
InChIKeyJOWHPXKMGMKKPT-CPNJWEJPSA-N
MW524.54 g/mol
LogP7.46
Rot. Bonds7

About (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

(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 (PubChem CID 70167520) has the molecular formula C30H35Cl2N3O and a molecular weight of 524.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70167520
Molecular FormulaC30H35Cl2N3O
Molecular Weight524.54 g/mol
Exact Mass523.22
IUPAC Name(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
SMILESCc1[nH]c2ccccc2c1C1CCN(CCC2CCN(/C=C/C(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c1-21-30(25-4-2-3-5-28(25)33-21)23-11-17-35(18-12-23)16-10-22-8-14-34(15-9-22)19-13-29(36)24-6-7-26(31)27(32)20-24/h2-7,13,19-20,22-23,33H,8-12,14-18H2,1H3/b19-13+
InChIKeyJOWHPXKMGMKKPT-CPNJWEJPSA-N
XLogP7.46
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide
CID 44534323
5-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]pentan-1-ol
CID 110923848
(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
2-[3-(2-methyl-1H-indol-3-yl)pyrrolidin-1-yl]ethanamine
CID 82622295
3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087336
cyclobutyl-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087328
2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 47320292
N-(4-cyanophenyl)-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]acetamide
CID 112843042
4-(2-methyl-1H-indol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113087330
2-(2-fluorophenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087318
N-(3-methoxypropyl)-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]acetamide
CID 60506168

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]c2ccccc2c1C1CCN(CCC2CCN(/C=C/C(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is JOWHPXKMGMKKPT-CPNJWEJPSA-N. The full InChI is InChI=1S/C30H35Cl2N3O/c1-21-30(25-4-2-3-5-28(25)33-21)23-11-17-35(18-12-23)16-10-22-8-14-34(15-9-22)19-13-29(36)24-6-7-26(31)27(32)20-24/h2-7,13,19-20,22-23,33H,8-12,14-18H2,1H3/b19-13+.
What are the key properties of (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?
(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 has a molecular weight of 524.54 g/mol, XLogP of 7.46, 7 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-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70167520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).