(5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone

C22H23ClN2O2 — CID 122434988

IUPAC(5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone
SMILESCc1ccc(OC2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c(C)c1
InChIInChI=1S/C22H23ClN2O2/c1-14-3-6-21(15(2)11-14)27-18-7-9-25(10-8-18)22(26)20-13-16-12-17(23)4-5-19(16)24-20/h3-6,11-13,18,24H,7-10H2,1-2H3
InChIKeyPMZZABUFHCTPLG-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.12
Rot. Bonds3

About (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone (PubChem CID 122434988) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone
PubChem CID122434988
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name(5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone
SMILESCc1ccc(OC2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c(C)c1
InChIInChI=1S/C22H23ClN2O2/c1-14-3-6-21(15(2)11-14)27-18-7-9-25(10-8-18)22(26)20-13-16-12-17(23)4-5-19(16)24-20/h3-6,11-13,18,24H,7-10H2,1-2H3
InChIKeyPMZZABUFHCTPLG-UHFFFAOYSA-N
XLogP5.12
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone (CID 122434988) is (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone is Cc1ccc(OC2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c(C)c1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone?
The InChIKey is PMZZABUFHCTPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-14-3-6-21(15(2)11-14)27-18-7-9-25(10-8-18)22(26)20-13-16-12-17(23)4-5-19(16)24-20/h3-6,11-13,18,24H,7-10H2,1-2H3.
What are the key properties of (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone has a molecular weight of 382.89 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[4-(2,4-dimethylphenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 122434988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).