4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole

C20H22Cl2N2 — CID 56614150

IUPAC4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole
SMILESCn1c(-c2cccnc2)c(CCCCCCCl)c2c(Cl)cccc21
InChIInChI=1S/C20H22Cl2N2/c1-24-18-11-6-10-17(22)19(18)16(9-4-2-3-5-12-21)20(24)15-8-7-13-23-14-15/h6-8,10-11,13-14H,2-5,9,12H2,1H3
InChIKeyWUAUEOHPBCIAAN-UHFFFAOYSA-N
MW361.32 g/mol
LogP6.24
Rot. Bonds7

About 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole

4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole (PubChem CID 56614150) has the molecular formula C20H22Cl2N2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole.

Molecular Properties

Compound Name4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole
PubChem CID56614150
Molecular FormulaC20H22Cl2N2
Molecular Weight361.32 g/mol
Exact Mass360.12
IUPAC Name4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole
SMILESCn1c(-c2cccnc2)c(CCCCCCCl)c2c(Cl)cccc21
InChIInChI=1S/C20H22Cl2N2/c1-24-18-11-6-10-17(22)19(18)16(9-4-2-3-5-12-21)20(24)15-8-7-13-23-14-15/h6-8,10-11,13-14H,2-5,9,12H2,1H3
InChIKeyWUAUEOHPBCIAAN-UHFFFAOYSA-N
XLogP6.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole?
The IUPAC name of 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole (CID 56614150) is 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole.
What is the SMILES notation for 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole?
The canonical SMILES for 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole is Cn1c(-c2cccnc2)c(CCCCCCCl)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole?
The InChIKey is WUAUEOHPBCIAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2/c1-24-18-11-6-10-17(22)19(18)16(9-4-2-3-5-12-21)20(24)15-8-7-13-23-14-15/h6-8,10-11,13-14H,2-5,9,12H2,1H3.
What are the key properties of 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole?
4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole has a molecular weight of 361.32 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole is sourced from PubChem (CID 56614150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).