(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone

C22H24ClN3O — CID 16646083

IUPAC(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C22H24ClN3O/c1-16-19-14-18(23)8-9-20(19)24(2)21(16)22(27)26-12-10-25(11-13-26)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyIBKDAJPCEVVRJE-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.10
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone

(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone (PubChem CID 16646083) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
PubChem CID16646083
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C22H24ClN3O/c1-16-19-14-18(23)8-9-20(19)24(2)21(16)22(27)26-12-10-25(11-13-26)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyIBKDAJPCEVVRJE-UHFFFAOYSA-N
XLogP4.10
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
CID 18669091
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone
CID 113213106
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9092800
(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291085
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one
CID 20856540

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone (CID 16646083) is (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone is Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone?
The InChIKey is IBKDAJPCEVVRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-16-19-14-18(23)8-9-20(19)24(2)21(16)22(27)26-12-10-25(11-13-26)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone?
(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone has a molecular weight of 381.91 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone is sourced from PubChem (CID 16646083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).