ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol

C21H24N2O3 — CID 145496027

IUPACethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol
SMILESCCOC(O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1
InChIInChI=1S/C21H24N2O3/c1-3-26-21(24)23-13-12-17-16-6-4-5-7-18(16)22-19(17)20(23)14-8-10-15(25-2)11-9-14/h4-11,20-22,24H,3,12-13H2,1-2H3
InChIKeyNQZRTTSZKLFZPX-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.44
Rot. Bonds5

About ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol

ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol (PubChem CID 145496027) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol.

Molecular Properties

Compound Nameethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol
PubChem CID145496027
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nameethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol
SMILESCCOC(O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1
InChIInChI=1S/C21H24N2O3/c1-3-26-21(24)23-13-12-17-16-6-4-5-7-18(16)22-19(17)20(23)14-8-10-15(25-2)11-9-14/h4-11,20-22,24H,3,12-13H2,1-2H3
InChIKeyNQZRTTSZKLFZPX-UHFFFAOYSA-N
XLogP3.44
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745466
2-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-propylacetamide
CID 29020571
N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920810
2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46854997
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1019699
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde
CID 87562467
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640

Frequently Asked Questions

What is the IUPAC name of ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol?
The IUPAC name of ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol (CID 145496027) is ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol.
What is the SMILES notation for ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol?
The canonical SMILES for ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol is CCOC(O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1.
What is the InChIKey of ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol?
The InChIKey is NQZRTTSZKLFZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-26-21(24)23-13-12-17-16-6-4-5-7-18(16)22-19(17)20(23)14-8-10-15(25-2)11-9-14/h4-11,20-22,24H,3,12-13H2,1-2H3.
What are the key properties of ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol?
ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol has a molecular weight of 352.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol is sourced from PubChem (CID 145496027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).