3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol

C26H22N4O — CID 25278325

IUPAC3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
SMILESOc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1
InChIInChI=1S/C26H22N4O/c31-19-7-3-5-17(15-19)26-25-21(20-8-1-2-9-22(20)29-25)11-14-30(26)16-18-6-4-10-23-24(18)28-13-12-27-23/h1-10,12-13,15,26,29,31H,11,14,16H2/t26-/m0/s1
InChIKeyHVHZMWPNICPLRG-SANMLTNESA-N
MW406.49 g/mol
LogP4.96
Rot. Bonds3

About 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol

3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol (PubChem CID 25278325) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol.

Molecular Properties

Compound Name3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
PubChem CID25278325
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
SMILESOc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1
InChIInChI=1S/C26H22N4O/c31-19-7-3-5-17(15-19)26-25-21(20-8-1-2-9-22(20)29-25)11-14-30(26)16-18-6-4-10-23-24(18)28-13-12-27-23/h1-10,12-13,15,26,29,31H,11,14,16H2/t26-/m0/s1
InChIKeyHVHZMWPNICPLRG-SANMLTNESA-N
XLogP4.96
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.96
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

1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45211007
(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25298584
1-(6-methyl-2-pyridinyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207763
3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 31015986
1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45252014
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
(1R)-1-ethyl-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567690
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45227369
1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45244995
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42360991

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The IUPAC name of 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol (CID 25278325) is 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol.
What is the SMILES notation for 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The canonical SMILES for 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol is Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1.
What is the InChIKey of 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The InChIKey is HVHZMWPNICPLRG-SANMLTNESA-N. The full InChI is InChI=1S/C26H22N4O/c31-19-7-3-5-17(15-19)26-25-21(20-8-1-2-9-22(20)29-25)11-14-30(26)16-18-6-4-10-23-24(18)28-13-12-27-23/h1-10,12-13,15,26,29,31H,11,14,16H2/t26-/m0/s1.
What are the key properties of 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol has a molecular weight of 406.49 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol is sourced from PubChem (CID 25278325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).