2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H24N2O — CID 792155

IUPAC2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1cc(C)c(CN2CCc3c([nH]c4ccccc34)C2)cc1C
InChIInChI=1S/C21H24N2O/c1-14-11-21(24-3)15(2)10-16(14)12-23-9-8-18-17-6-4-5-7-19(17)22-20(18)13-23/h4-7,10-11,22H,8-9,12-13H2,1-3H3
InChIKeyGOZIRAPVSRTDRF-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.35
Rot. Bonds3

About 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 792155) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID792155
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1cc(C)c(CN2CCc3c([nH]c4ccccc34)C2)cc1C
InChIInChI=1S/C21H24N2O/c1-14-11-21(24-3)15(2)10-16(14)12-23-9-8-18-17-6-4-5-7-19(17)22-20(18)13-23/h4-7,10-11,22H,8-9,12-13H2,1-3H3
InChIKeyGOZIRAPVSRTDRF-UHFFFAOYSA-N
XLogP4.35
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 792155) is 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1cc(C)c(CN2CCc3c([nH]c4ccccc34)C2)cc1C.
What is the InChIKey of 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is GOZIRAPVSRTDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-14-11-21(24-3)15(2)10-16(14)12-23-9-8-18-17-6-4-5-7-19(17)22-20(18)13-23/h4-7,10-11,22H,8-9,12-13H2,1-3H3.
What are the key properties of 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 320.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 792155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).