1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol

C22H26N2O3 — CID 46968066

IUPAC1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol
SMILESCOc1ccc(OC)c(C(O)CN2CCc3c([nH]c4ccccc34)C2C)c1
InChIInChI=1S/C22H26N2O3/c1-14-22-17(16-6-4-5-7-19(16)23-22)10-11-24(14)13-20(25)18-12-15(26-2)8-9-21(18)27-3/h4-9,12,14,20,23,25H,10-11,13H2,1-3H3
InChIKeyUNIQDOGKVALDTM-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.84
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol

1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol (PubChem CID 46968066) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol
PubChem CID46968066
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol
SMILESCOc1ccc(OC)c(C(O)CN2CCc3c([nH]c4ccccc34)C2C)c1
InChIInChI=1S/C22H26N2O3/c1-14-22-17(16-6-4-5-7-19(16)23-22)10-11-24(14)13-20(25)18-12-15(26-2)8-9-21(18)27-3/h4-9,12,14,20,23,25H,10-11,13H2,1-3H3
InChIKeyUNIQDOGKVALDTM-UHFFFAOYSA-N
XLogP3.84
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(1S)-1-hydroxy-2-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-2-methoxyphenyl]acetamide
CID 124797543
N-[5-[(1R)-1-hydroxy-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-2-methoxyphenyl]acetamide
CID 51593533
N-[5-[1-hydroxy-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-2-methoxyphenyl]propanamide
CID 46968067
1-(2,5-dimethoxyphenyl)-2-(2,4-dimethylpiperidin-1-yl)ethanol
CID 62332362
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 44761897
(1R)-1-ethyl-6-methoxy-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567703
ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol
CID 145496027
1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 47287679
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol (CID 46968066) is 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol is COc1ccc(OC)c(C(O)CN2CCc3c([nH]c4ccccc34)C2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol?
The InChIKey is UNIQDOGKVALDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-22-17(16-6-4-5-7-19(16)23-22)10-11-24(14)13-20(25)18-12-15(26-2)8-9-21(18)27-3/h4-9,12,14,20,23,25H,10-11,13H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol?
1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol has a molecular weight of 366.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol is sourced from PubChem (CID 46968066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).