2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol

C27H26N4O2 — CID 42594252

IUPAC2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol
SMILESCOc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2nc3ccccc3n2C)cc1O
InChIInChI=1S/C27H26N4O2/c1-30-22-10-6-5-9-21(22)29-27(30)26-25-19(18-7-3-4-8-20(18)28-25)13-14-31(26)16-17-11-12-24(33-2)23(32)15-17/h3-12,15,26,28,32H,13-14,16H2,1-2H3/t26-/m0/s1
InChIKeyDMHMYVVYHGRLIM-SANMLTNESA-N
MW438.53 g/mol
LogP4.92
Rot. Bonds4

About 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol

2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol (PubChem CID 42594252) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol
PubChem CID42594252
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol
SMILESCOc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2nc3ccccc3n2C)cc1O
InChIInChI=1S/C27H26N4O2/c1-30-22-10-6-5-9-21(22)29-27(30)26-25-19(18-7-3-4-8-20(18)28-25)13-14-31(26)16-17-11-12-24(33-2)23(32)15-17/h3-12,15,26,28,32H,13-14,16H2,1-2H3/t26-/m0/s1
InChIKeyDMHMYVVYHGRLIM-SANMLTNESA-N
XLogP4.92
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
CID 45215668
1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45219038
1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45249611
N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
CID 97278467
1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207454
2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
CID 25304414
1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45238955
(1R)-1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42299325
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
N-[4-[[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45192807
[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol
CID 95802713
[5-[[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45242680

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol?
The IUPAC name of 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol (CID 42594252) is 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol is COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2nc3ccccc3n2C)cc1O.
What is the InChIKey of 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol?
The InChIKey is DMHMYVVYHGRLIM-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N4O2/c1-30-22-10-6-5-9-21(22)29-27(30)26-25-19(18-7-3-4-8-20(18)28-25)13-14-31(26)16-17-11-12-24(33-2)23(32)15-17/h3-12,15,26,28,32H,13-14,16H2,1-2H3/t26-/m0/s1.
What are the key properties of 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol?
2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol has a molecular weight of 438.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol is sourced from PubChem (CID 42594252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).