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

C21H22ClN3O — CID 3045961

IUPAC1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCOc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccccc43)c2c1.Cl
InChIInChI=1S/C21H21N3O.ClH/c1-25-14-6-7-18-17(11-14)13(12-23-18)10-20-21-16(8-9-22-20)15-4-2-3-5-19(15)24-21;/h2-7,11-12,20,22-24H,8-10H2,1H3;1H
InChIKeySGSSPLJYGVMUBE-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.51
Rot. Bonds3

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

1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 3045961) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Name1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
PubChem CID3045961
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCOc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccccc43)c2c1.Cl
InChIInChI=1S/C21H21N3O.ClH/c1-25-14-6-7-18-17(11-14)13(12-23-18)10-20-21-16(8-9-22-20)15-4-2-3-5-19(15)24-21;/h2-7,11-12,20,22-24H,8-10H2,1H3;1H
InChIKeySGSSPLJYGVMUBE-UHFFFAOYSA-N
XLogP4.51
TPSA52.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]indole;hydrochloride?
The IUPAC name of 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (CID 3045961) is 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is COc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccccc43)c2c1.Cl.
What is the InChIKey of 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The InChIKey is SGSSPLJYGVMUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.ClH/c1-25-14-6-7-18-17(11-14)13(12-23-18)10-20-21-16(8-9-22-20)15-4-2-3-5-19(15)24-21;/h2-7,11-12,20,22-24H,8-10H2,1H3;1H.
What are the key properties of 1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 2 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]indole;hydrochloride is sourced from PubChem (CID 3045961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).