1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone

C28H28ClN3O2 — CID 20662366

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C28H28ClN3O2/c1-30-25-10-6-5-9-24(25)28(26(30)20-34-23-13-11-21(29)12-14-23)27(33)19-31-15-17-32(18-16-31)22-7-3-2-4-8-22/h2-14H,15-20H2,1H3
InChIKeyBMCPTLXWNYVRRJ-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.42
Rot. Bonds7

About 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 20662366) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID20662366
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C28H28ClN3O2/c1-30-25-10-6-5-9-24(25)28(26(30)20-34-23-13-11-21(29)12-14-23)27(33)19-31-15-17-32(18-16-31)22-7-3-2-4-8-22/h2-14H,15-20H2,1H3
InChIKeyBMCPTLXWNYVRRJ-UHFFFAOYSA-N
XLogP5.42
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone
CID 21196217
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-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 21196212
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-piperidin-4-ylpropan-1-one
CID 21196197
1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 10531484
1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone
CID 118085947
1-[2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 21196226
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5184272
1-(4-chloro-2-methylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 70247357
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol
CID 174379347

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone (CID 20662366) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone is Cn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is BMCPTLXWNYVRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-30-25-10-6-5-9-24(25)28(26(30)20-34-23-13-11-21(29)12-14-23)27(33)19-31-15-17-32(18-16-31)22-7-3-2-4-8-22/h2-14H,15-20H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 474.00 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 20662366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).