5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole

C20H17ClN2O2 — CID 56620845

IUPAC5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
SMILESCOCc1c(C)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C20H17ClN2O2/c1-12-15(11-24-2)19-17(10-22-12)23-16-4-3-5-18(20(16)19)25-14-8-6-13(21)7-9-14/h3-10,23H,11H2,1-2H3
InChIKeyPVIROOAYCVRKNH-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.62
Rot. Bonds4

About 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole

5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole (PubChem CID 56620845) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
PubChem CID56620845
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
SMILESCOCc1c(C)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C20H17ClN2O2/c1-12-15(11-24-2)19-17(10-22-12)23-16-4-3-5-18(20(16)19)25-14-8-6-13(21)7-9-14/h3-10,23H,11H2,1-2H3
InChIKeyPVIROOAYCVRKNH-UHFFFAOYSA-N
XLogP5.62
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole (CID 56620845) is 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole is COCc1c(C)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12.
What is the InChIKey of 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole?
The InChIKey is PVIROOAYCVRKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-12-15(11-24-2)19-17(10-22-12)23-16-4-3-5-18(20(16)19)25-14-8-6-13(21)7-9-14/h3-10,23H,11H2,1-2H3.
What are the key properties of 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole?
5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole has a molecular weight of 352.82 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 56620845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).