1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C23H28N2O2 — CID 3542185

IUPAC1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cc(C2NCCc3c2[nH]c2ccc(C)cc32)ccc1OCC(C)C
InChIInChI=1S/C23H28N2O2/c1-14(2)13-27-20-8-6-16(12-21(20)26-4)22-23-17(9-10-24-22)18-11-15(3)5-7-19(18)25-23/h5-8,11-12,14,22,24-25H,9-10,13H2,1-4H3
InChIKeyUDUOFYQJGNDCAX-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.75
Rot. Bonds5

About 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3542185) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3542185
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cc(C2NCCc3c2[nH]c2ccc(C)cc32)ccc1OCC(C)C
InChIInChI=1S/C23H28N2O2/c1-14(2)13-27-20-8-6-16(12-21(20)26-4)22-23-17(9-10-24-22)18-11-15(3)5-7-19(18)25-23/h5-8,11-12,14,22,24-25H,9-10,13H2,1-4H3
InChIKeyUDUOFYQJGNDCAX-UHFFFAOYSA-N
XLogP4.75
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678634
6-methoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4043917
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
1-(4-methoxy-3,5-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3505965
5-ethoxy-6-methoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4620820
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
CID 5296118
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3403065
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5115366
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235744
6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90485664
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3542185) is 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cc(C2NCCc3c2[nH]c2ccc(C)cc32)ccc1OCC(C)C.
What is the InChIKey of 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is UDUOFYQJGNDCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-14(2)13-27-20-8-6-16(12-21(20)26-4)22-23-17(9-10-24-22)18-11-15(3)5-7-19(18)25-23/h5-8,11-12,14,22,24-25H,9-10,13H2,1-4H3.
What are the key properties of 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 364.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3542185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).