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

C28H34ClN3O2 — CID 10672357

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C28H34ClN3O2/c1-30-25-8-4-3-7-24(25)28(26(30)20-34-23-11-9-21(29)10-12-23)27(33)19-31-17-13-22(14-18-31)32-15-5-2-6-16-32/h3-4,7-12,22H,2,5-6,13-20H2,1H3
InChIKeyUSPYPWGLVYWPCV-UHFFFAOYSA-N
MW480.05 g/mol
LogP5.54
Rot. Bonds7

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

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 10672357) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID10672357
Molecular FormulaC28H34ClN3O2
Molecular Weight480.05 g/mol
Exact Mass479.23
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C28H34ClN3O2/c1-30-25-8-4-3-7-24(25)28(26(30)20-34-23-11-9-21(29)10-12-23)27(33)19-31-17-13-22(14-18-31)32-15-5-2-6-16-32/h3-4,7-12,22H,2,5-6,13-20H2,1H3
InChIKeyUSPYPWGLVYWPCV-UHFFFAOYSA-N
XLogP5.54
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 10672357) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone is Cn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is USPYPWGLVYWPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O2/c1-30-25-8-4-3-7-24(25)28(26(30)20-34-23-11-9-21(29)10-12-23)27(33)19-31-17-13-22(14-18-31)32-15-5-2-6-16-32/h3-4,7-12,22H,2,5-6,13-20H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 480.05 g/mol, XLogP of 5.54, 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-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 10672357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).