[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol

C26H27N3O3 — CID 95802713

IUPAC[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(OC)c(CO)c1)[C@H]3c1cccnc1
InChIInChI=1S/C26H27N3O3/c1-31-20-6-7-23-22(13-20)21-9-11-29(15-17-5-8-24(32-2)19(12-17)16-30)26(25(21)28-23)18-4-3-10-27-14-18/h3-8,10,12-14,26,28,30H,9,11,15-16H2,1-2H3/t26-/m0/s1
InChIKeyWYGUBJIOLMQQLJ-SANMLTNESA-N
MW429.52 g/mol
LogP4.22
Rot. Bonds6

About [2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol

[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol (PubChem CID 95802713) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol
PubChem CID95802713
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(OC)c(CO)c1)[C@H]3c1cccnc1
InChIInChI=1S/C26H27N3O3/c1-31-20-6-7-23-22(13-20)21-9-11-29(15-17-5-8-24(32-2)19(12-17)16-30)26(25(21)28-23)18-4-3-10-27-14-18/h3-8,10,12-14,26,28,30H,9,11,15-16H2,1-2H3/t26-/m0/s1
InChIKeyWYGUBJIOLMQQLJ-SANMLTNESA-N
XLogP4.22
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.22
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

(1S)-6-methoxy-2-propyl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802694
2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 110222904
(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802692
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
(1R)-1-ethyl-6-methoxy-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567703
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
5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
CID 45215668
1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42460412
2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
CID 29185313
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
[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)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol?
The IUPAC name of [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) is [2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol.
What is the SMILES notation for [2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol?
The canonical SMILES for [2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol is COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(OC)c(CO)c1)[C@H]3c1cccnc1.
What is the InChIKey of [2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol?
The InChIKey is WYGUBJIOLMQQLJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N3O3/c1-31-20-6-7-23-22(13-20)21-9-11-29(15-17-5-8-24(32-2)19(12-17)16-30)26(25(21)28-23)18-4-3-10-27-14-18/h3-8,10,12-14,26,28,30H,9,11,15-16H2,1-2H3/t26-/m0/s1.
What are the key properties of [2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol?
[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol has a molecular weight of 429.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol is sourced from PubChem (CID 95802713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).