2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone

C27H26ClN3O — CID 17079114

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
SMILESCc1[nH]c2ccccc2c1C(=O)C(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H26ClN3O/c1-19-25(23-9-5-6-10-24(23)29-19)27(32)26(20-7-3-2-4-8-20)31-17-15-30(16-18-31)22-13-11-21(28)12-14-22/h2-14,26,29H,15-18H2,1H3
InChIKeyMYNQWOMIFDXIAF-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.88
Rot. Bonds5

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone

2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone (PubChem CID 17079114) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
PubChem CID17079114
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
SMILESCc1[nH]c2ccccc2c1C(=O)C(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H26ClN3O/c1-19-25(23-9-5-6-10-24(23)29-19)27(32)26(20-7-3-2-4-8-20)31-17-15-30(16-18-31)22-13-11-21(28)12-14-22/h2-14,26,29H,15-18H2,1H3
InChIKeyMYNQWOMIFDXIAF-UHFFFAOYSA-N
XLogP5.88
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone with MolForge

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Related Compounds

(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 41473821
(2R)-1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 8688287
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42535984
(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8587205
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 18082753
1-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 18086318
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 4916613
1-(2,6-dimethyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 4271918
(2R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8592237
(2S)-1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 8896360

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone (CID 17079114) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone is Cc1[nH]c2ccccc2c1C(=O)C(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone?
The InChIKey is MYNQWOMIFDXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-19-25(23-9-5-6-10-24(23)29-19)27(32)26(20-7-3-2-4-8-20)31-17-15-30(16-18-31)22-13-11-21(28)12-14-22/h2-14,26,29H,15-18H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone?
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone has a molecular weight of 443.98 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 17079114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).