1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H22N2O2 — CID 3970938

IUPAC1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1ccccc1C1NCCc2c1[nH]c1ccc(OC)cc21
InChIInChI=1S/C20H22N2O2/c1-3-24-18-7-5-4-6-15(18)19-20-14(10-11-21-19)16-12-13(23-2)8-9-17(16)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3
InChIKeyLGTXBIKHMCSURE-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.81
Rot. Bonds4

About 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3970938) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3970938
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1ccccc1C1NCCc2c1[nH]c1ccc(OC)cc21
InChIInChI=1S/C20H22N2O2/c1-3-24-18-7-5-4-6-15(18)19-20-14(10-11-21-19)16-12-13(23-2)8-9-17(16)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3
InChIKeyLGTXBIKHMCSURE-UHFFFAOYSA-N
XLogP3.81
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5129142
6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3583732
6-methoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3668532
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
1-(2,3-dichlorophenyl)-6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235741
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4559336
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4833833
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399
1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3835682
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
6-ethoxy-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4234860

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3970938) is 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOc1ccccc1C1NCCc2c1[nH]c1ccc(OC)cc21.
What is the InChIKey of 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LGTXBIKHMCSURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-24-18-7-5-4-6-15(18)19-20-14(10-11-21-19)16-12-13(23-2)8-9-17(16)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 322.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3970938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).