2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C31H40ClN3O3 — CID 110082137

IUPAC2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCCCn1cc(CN2CCCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c2ccccc21
InChIInChI=1S/C31H40ClN3O3/c1-3-12-35-21-25(27-7-4-5-8-29(27)35)20-33-13-6-11-31(22-33,19-30(36)34-14-16-37-17-15-34)23-38-26-9-10-28(32)24(2)18-26/h4-5,7-10,18,21H,3,6,11-17,19-20,22-23H2,1-2H3
InChIKeyZUCWJLYDGAZGCO-UHFFFAOYSA-N
MW538.13 g/mol
LogP5.92
Rot. Bonds9

About 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110082137) has the molecular formula C31H40ClN3O3 and a molecular weight of 538.13 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110082137
Molecular FormulaC31H40ClN3O3
Molecular Weight538.13 g/mol
Exact Mass537.28
IUPAC Name2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCCCn1cc(CN2CCCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c2ccccc21
InChIInChI=1S/C31H40ClN3O3/c1-3-12-35-21-25(27-7-4-5-8-29(27)35)20-33-13-6-11-31(22-33,19-30(36)34-14-16-37-17-15-34)23-38-26-9-10-28(32)24(2)18-26/h4-5,7-10,18,21H,3,6,11-17,19-20,22-23H2,1-2H3
InChIKeyZUCWJLYDGAZGCO-UHFFFAOYSA-N
XLogP5.92
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.13
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082071
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124961913
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082141
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124999778
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124999849
2-[1-[(1-butyl-3-methylpyrazol-4-yl)methyl]-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082094
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082075
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082068
2-[3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080756
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963761
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110082137) is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is CCCn1cc(CN2CCCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c2ccccc21.
What is the InChIKey of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is ZUCWJLYDGAZGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O3/c1-3-12-35-21-25(27-7-4-5-8-29(27)35)20-33-13-6-11-31(22-33,19-30(36)34-14-16-37-17-15-34)23-38-26-9-10-28(32)24(2)18-26/h4-5,7-10,18,21H,3,6,11-17,19-20,22-23H2,1-2H3.
What are the key properties of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 538.13 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110082137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).