[4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone

C22H24ClN3O2 — CID 71724997

IUPAC[4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
SMILESCc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-16-6-7-18(15-19(16)23)28-13-12-25-8-10-26(11-9-25)22(27)21-14-17-4-2-3-5-20(17)24-21/h2-7,14-15,24H,8-13H2,1H3
InChIKeyIPJQQDLKFAIRMS-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.97
Rot. Bonds5

About [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone

[4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 71724997) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
PubChem CID71724997
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name[4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
SMILESCc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-16-6-7-18(15-19(16)23)28-13-12-25-8-10-26(11-9-25)22(27)21-14-17-4-2-3-5-20(17)24-21/h2-7,14-15,24H,8-13H2,1H3
InChIKeyIPJQQDLKFAIRMS-UHFFFAOYSA-N
XLogP3.97
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone (CID 71724997) is [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone is Cc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1Cl.
What is the InChIKey of [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is IPJQQDLKFAIRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-16-6-7-18(15-19(16)23)28-13-12-25-8-10-26(11-9-25)22(27)21-14-17-4-2-3-5-20(17)24-21/h2-7,14-15,24H,8-13H2,1H3.
What are the key properties of [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
[4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 397.91 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 71724997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).