1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol

C52H68N4O5 — CID 54015820

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol
SMILESCCC(/N=C\N1CCc2c([nH]c3ccc(C)cc23)C1Cc1ccc(OC)c(OC)c1)C(C)C.CCO.COc1ccc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc1OC
InChIInChI=1S/C28H37N3O2.C22H25NO2.C2H6O/c1-7-23(18(2)3)29-17-31-13-12-21-22-14-19(4)8-10-24(22)30-28(21)25(31)15-20-9-11-26(32-5)27(16-20)33-6;1-14-7-9-19-18(11-14)17-6-4-5-16(22(17)23-19)12-15-8-10-20(24-2)21(13-15)25-3;1-2-3/h8-11,14,16-18,23,25,30H,7,12-13,15H2,1-6H3;7-11,13,16,23H,4-6,12H2,1-3H3;3H,2H2,1H3/b29-17-;;
InChIKeyKVOACVSLUGEIHH-ULBWHOMYSA-N
MW829.14 g/mol
LogP11.25
Rot. Bonds12

About 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol

1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol (PubChem CID 54015820) has the molecular formula C52H68N4O5 and a molecular weight of 829.14 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol
PubChem CID54015820
Molecular FormulaC52H68N4O5
Molecular Weight829.14 g/mol
Exact Mass828.52
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol
SMILESCCC(/N=C\N1CCc2c([nH]c3ccc(C)cc23)C1Cc1ccc(OC)c(OC)c1)C(C)C.CCO.COc1ccc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc1OC
InChIInChI=1S/C28H37N3O2.C22H25NO2.C2H6O/c1-7-23(18(2)3)29-17-31-13-12-21-22-14-19(4)8-10-24(22)30-28(21)25(31)15-20-9-11-26(32-5)27(16-20)33-6;1-14-7-9-19-18(11-14)17-6-4-5-16(22(17)23-19)12-15-8-10-20(24-2)21(13-15)25-3;1-2-3/h8-11,14,16-18,23,25,30H,7,12-13,15H2,1-6H3;7-11,13,16,23H,4-6,12H2,1-3H3;3H,2H2,1H3/b29-17-;;
InChIKeyKVOACVSLUGEIHH-ULBWHOMYSA-N
XLogP11.25
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 511.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol with MolForge

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Related Compounds

(4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
CID 54073842
(4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole
CID 54434075
1-[3-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)methyl]phenyl]ethanone
CID 171357712
1-[(3-methoxy-4-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 161157060
[(1S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]methanamine
CID 6575411
1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
CID 135048604
3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol
CID 611941
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3542185
(2S,8R,10S)-10-[(3,4-dimethoxyphenyl)methyl]-16-methyl-9,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),13(18),14,16-tetraene
CID 15840824
6-cyclohexyl-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10716225
2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-ol
CID 2874344
(4-fluorophenyl)methyl-[(1S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 6943815

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol (CID 54015820) is 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol is CCC(/N=C\N1CCc2c([nH]c3ccc(C)cc23)C1Cc1ccc(OC)c(OC)c1)C(C)C.CCO.COc1ccc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol?
The InChIKey is KVOACVSLUGEIHH-ULBWHOMYSA-N. The full InChI is InChI=1S/C28H37N3O2.C22H25NO2.C2H6O/c1-7-23(18(2)3)29-17-31-13-12-21-22-14-19(4)8-10-24(22)30-28(21)25(31)15-20-9-11-26(32-5)27(16-20)33-6;1-14-7-9-19-18(11-14)17-6-4-5-16(22(17)23-19)12-15-8-10-20(24-2)21(13-15)25-3;1-2-3/h8-11,14,16-18,23,25,30H,7,12-13,15H2,1-6H3;7-11,13,16,23H,4-6,12H2,1-3H3;3H,2H2,1H3/b29-17-;;.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol?
1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol has a molecular weight of 829.14 g/mol, XLogP of 11.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole;1-[1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2-methylpentan-3-yl)methanimine;ethanol is sourced from PubChem (CID 54015820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).