6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole

C20H16Cl2N2O2 — CID 56609104

IUPAC6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
SMILESCOCc1c(C)ncc2[nH]c3ccc(Oc4ccc(Cl)cc4Cl)cc3c12
InChIInChI=1S/C20H16Cl2N2O2/c1-11-15(10-25-2)20-14-8-13(4-5-17(14)24-18(20)9-23-11)26-19-6-3-12(21)7-16(19)22/h3-9,24H,10H2,1-2H3
InChIKeyBMJOWLLUSDMXET-UHFFFAOYSA-N
MW387.27 g/mol
LogP6.27
Rot. Bonds4

About 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole

6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole (PubChem CID 56609104) has the molecular formula C20H16Cl2N2O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
PubChem CID56609104
Molecular FormulaC20H16Cl2N2O2
Molecular Weight387.27 g/mol
Exact Mass386.06
IUPAC Name6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
SMILESCOCc1c(C)ncc2[nH]c3ccc(Oc4ccc(Cl)cc4Cl)cc3c12
InChIInChI=1S/C20H16Cl2N2O2/c1-11-15(10-25-2)20-14-8-13(4-5-17(14)24-18(20)9-23-11)26-19-6-3-12(21)7-16(19)22/h3-9,24H,10H2,1-2H3
InChIKeyBMJOWLLUSDMXET-UHFFFAOYSA-N
XLogP6.27
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole (CID 56609104) is 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole is COCc1c(C)ncc2[nH]c3ccc(Oc4ccc(Cl)cc4Cl)cc3c12.
What is the InChIKey of 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole?
The InChIKey is BMJOWLLUSDMXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c1-11-15(10-25-2)20-14-8-13(4-5-17(14)24-18(20)9-23-11)26-19-6-3-12(21)7-16(19)22/h3-9,24H,10H2,1-2H3.
What are the key properties of 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole?
6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole has a molecular weight of 387.27 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 56609104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).