(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one

C26H30ClN3O2 — CID 21196002

IUPAC(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one
SMILESCN(C)C1CCN(C(=O)/C=C/c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C26H30ClN3O2/c1-28(2)20-14-16-30(17-15-20)26(31)13-12-23-22-6-4-5-7-24(22)29(3)25(23)18-32-21-10-8-19(27)9-11-21/h4-13,20H,14-18H2,1-3H3/b13-12+
InChIKeyOETVEHUHEGWGIX-OUKQBFOZSA-N
MW452.00 g/mol
LogP4.98
Rot. Bonds6

About (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one

(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 21196002) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID21196002
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one
SMILESCN(C)C1CCN(C(=O)/C=C/c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C26H30ClN3O2/c1-28(2)20-14-16-30(17-15-20)26(31)13-12-23-22-6-4-5-7-24(22)29(3)25(23)18-32-21-10-8-19(27)9-11-21/h4-13,20H,14-18H2,1-3H3/b13-12+
InChIKeyOETVEHUHEGWGIX-OUKQBFOZSA-N
XLogP4.98
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
CID 54353537
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 21196212
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione
CID 20662363
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 21196057
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperidin-4-ylpropan-1-one
CID 21196197
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone
CID 21196217
(E)-3-(5-chloro-1-methylimidazol-2-yl)-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one
CID 71766986
(E)-1-[4-(dimethylamino)piperidin-1-yl]-3-quinolin-4-ylprop-2-en-1-one
CID 75407554
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 20662366
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol
CID 174379347
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol
CID 20662361
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779450

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one (CID 21196002) is (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one is CN(C)C1CCN(C(=O)/C=C/c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1.
What is the InChIKey of (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OETVEHUHEGWGIX-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-28(2)20-14-16-30(17-15-20)26(31)13-12-23-22-6-4-5-7-24(22)29(3)25(23)18-32-21-10-8-19(27)9-11-21/h4-13,20H,14-18H2,1-3H3/b13-12+.
What are the key properties of (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.00 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 21196002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).