2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C30H39ClN4O2 — CID 110082071

IUPAC2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCCN(Cc3cn(C)c4ccccc34)C2)ccc1Cl
InChIInChI=1S/C30H39ClN4O2/c1-23-17-25(9-10-27(23)31)37-22-30(18-29(36)35-15-13-32(2)14-16-35)11-6-12-34(21-30)20-24-19-33(3)28-8-5-4-7-26(24)28/h4-5,7-10,17,19H,6,11-16,18,20-22H2,1-3H3
InChIKeyBOPRRWKKOPYJQP-UHFFFAOYSA-N
MW523.12 g/mol
LogP4.97
Rot. Bonds7

About 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110082071) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110082071
Molecular FormulaC30H39ClN4O2
Molecular Weight523.12 g/mol
Exact Mass522.28
IUPAC Name2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCCN(Cc3cn(C)c4ccccc34)C2)ccc1Cl
InChIInChI=1S/C30H39ClN4O2/c1-23-17-25(9-10-27(23)31)37-22-30(18-29(36)35-15-13-32(2)14-16-35)11-6-12-34(21-30)20-24-19-33(3)28-8-5-4-7-26(24)28/h4-5,7-10,17,19H,6,11-16,18,20-22H2,1-3H3
InChIKeyBOPRRWKKOPYJQP-UHFFFAOYSA-N
XLogP4.97
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.12
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082137
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-[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-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082068
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-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989240
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-[(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-[(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-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082161
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-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110082071) is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCCN(Cc3cn(C)c4ccccc34)C2)ccc1Cl.
What is the InChIKey of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is BOPRRWKKOPYJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O2/c1-23-17-25(9-10-27(23)31)37-22-30(18-29(36)35-15-13-32(2)14-16-35)11-6-12-34(21-30)20-24-19-33(3)28-8-5-4-7-26(24)28/h4-5,7-10,17,19H,6,11-16,18,20-22H2,1-3H3.
What are the key properties of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 523.12 g/mol, XLogP of 4.97, 7 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-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110082071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).