[1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C21H21Cl2N3O — CID 22310841

IUPAC[1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N3O/c1-24-8-10-25(11-9-24)21(27)20-13-16-4-2-3-5-19(16)26(20)14-15-6-7-17(22)18(23)12-15/h2-7,12-13H,8-11,14H2,1H3
InChIKeyAAYKXXCJFDWMSW-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.38
Rot. Bonds3

About [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22310841) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID22310841
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name[1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N3O/c1-24-8-10-25(11-9-24)21(27)20-13-16-4-2-3-5-19(16)26(20)14-15-6-7-17(22)18(23)12-15/h2-7,12-13H,8-11,14H2,1H3
InChIKeyAAYKXXCJFDWMSW-UHFFFAOYSA-N
XLogP4.38
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 22310841) is [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AAYKXXCJFDWMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-24-8-10-25(11-9-24)21(27)20-13-16-4-2-3-5-19(16)26(20)14-15-6-7-17(22)18(23)12-15/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 402.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dichlorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22310841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).