1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole

C26H28N2O — CID 71575583

IUPAC1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole
SMILESCC(C)=CCOc1ccc2c3ccnc(C)c3n(CCCc3ccccc3)c2c1
InChIInChI=1S/C26H28N2O/c1-19(2)14-17-29-22-11-12-23-24-13-15-27-20(3)26(24)28(25(23)18-22)16-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-15,18H,7,10,16-17H2,1-3H3
InChIKeyULJUMFOVTKHESW-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.48
Rot. Bonds7

About 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole

1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole (PubChem CID 71575583) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole
PubChem CID71575583
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole
SMILESCC(C)=CCOc1ccc2c3ccnc(C)c3n(CCCc3ccccc3)c2c1
InChIInChI=1S/C26H28N2O/c1-19(2)14-17-29-22-11-12-23-24-13-15-27-20(3)26(24)28(25(23)18-22)16-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-15,18H,7,10,16-17H2,1-3H3
InChIKeyULJUMFOVTKHESW-UHFFFAOYSA-N
XLogP6.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 46703779
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
CID 46907529
1-methyl-9-(3-phenylpropyl)-7-propan-2-yloxypyrido[3,4-b]indole;hydrochloride
CID 46704401
7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 155811882
7-methoxy-9-[6-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539519
7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 75070824
7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539520
2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 71575484
1-methyl-9-[8-(1-methylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539374
7-methoxy-1-methyl-9-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrido[3,4-b]indole;hydrochloride
CID 86298492
2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 171343692
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole (CID 71575583) is 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole is CC(C)=CCOc1ccc2c3ccnc(C)c3n(CCCc3ccccc3)c2c1.
What is the InChIKey of 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The InChIKey is ULJUMFOVTKHESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-19(2)14-17-29-22-11-12-23-24-13-15-27-20(3)26(24)28(25(23)18-22)16-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-15,18H,7,10,16-17H2,1-3H3.
What are the key properties of 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole?
1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole has a molecular weight of 384.52 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole is sourced from PubChem (CID 71575583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).