1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol

C21H21N3O2 — CID 3045956

IUPAC1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
SMILESCOc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccc(O)cc43)c2c1
InChIInChI=1S/C21H21N3O2/c1-26-14-3-5-18-16(10-14)12(11-23-18)8-20-21-15(6-7-22-20)17-9-13(25)2-4-19(17)24-21/h2-5,9-11,20,22-25H,6-8H2,1H3
InChIKeyLWCWZJHVEYXSKP-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.79
Rot. Bonds3

About 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol

1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol (PubChem CID 3045956) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol.

Molecular Properties

Compound Name1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
PubChem CID3045956
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
SMILESCOc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccc(O)cc43)c2c1
InChIInChI=1S/C21H21N3O2/c1-26-14-3-5-18-16(10-14)12(11-23-18)8-20-21-15(6-7-22-20)17-9-13(25)2-4-19(17)24-21/h2-5,9-11,20,22-25H,6-8H2,1H3
InChIKeyLWCWZJHVEYXSKP-UHFFFAOYSA-N
XLogP3.79
TPSA73.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol?
The IUPAC name of 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol (CID 3045956) is 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol.
What is the SMILES notation for 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol?
The canonical SMILES for 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol is COc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccc(O)cc43)c2c1.
What is the InChIKey of 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol?
The InChIKey is LWCWZJHVEYXSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-14-3-5-18-16(10-14)12(11-23-18)8-20-21-15(6-7-22-20)17-9-13(25)2-4-19(17)24-21/h2-5,9-11,20,22-25H,6-8H2,1H3.
What are the key properties of 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol?
1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol has a molecular weight of 347.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol is sourced from PubChem (CID 3045956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).