2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol

C24H28N2O2 — CID 164976882

IUPAC2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol
SMILESCOc1ccc2c3c([nH]c2c1)C(Cc1c(O)c(C)cc(C)c1C(C)C)=NCC3
InChIInChI=1S/C24H28N2O2/c1-13(2)22-14(3)10-15(4)24(27)19(22)12-21-23-18(8-9-25-21)17-7-6-16(28-5)11-20(17)26-23/h6-7,10-11,13,26-27H,8-9,12H2,1-5H3
InChIKeyHKOSNODDFLCWFX-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.21
Rot. Bonds4

About 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol

2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol (PubChem CID 164976882) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol.

Molecular Properties

Compound Name2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol
PubChem CID164976882
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol
SMILESCOc1ccc2c3c([nH]c2c1)C(Cc1c(O)c(C)cc(C)c1C(C)C)=NCC3
InChIInChI=1S/C24H28N2O2/c1-13(2)22-14(3)10-15(4)24(27)19(22)12-21-23-18(8-9-25-21)17-7-6-16(28-5)11-20(17)26-23/h6-7,10-11,13,26-27H,8-9,12H2,1-5H3
InChIKeyHKOSNODDFLCWFX-UHFFFAOYSA-N
XLogP5.21
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
CID 165000505
(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanol
CID 137258618
2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid
CID 137177310
7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 155780424
5-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pentan-1-ol
CID 170981972
1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 163447197
1-[2-(4-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 162706966
7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 162706973
1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 162706986
4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde
CID 162706967
6-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohex-2-ene-1,4-dione
CID 164779987
4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
CID 165000504

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol?
The IUPAC name of 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol (CID 164976882) is 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol.
What is the SMILES notation for 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol?
The canonical SMILES for 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol is COc1ccc2c3c([nH]c2c1)C(Cc1c(O)c(C)cc(C)c1C(C)C)=NCC3.
What is the InChIKey of 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol?
The InChIKey is HKOSNODDFLCWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-13(2)22-14(3)10-15(4)24(27)19(22)12-21-23-18(8-9-25-21)17-7-6-16(28-5)11-20(17)26-23/h6-7,10-11,13,26-27H,8-9,12H2,1-5H3.
What are the key properties of 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol?
2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol has a molecular weight of 376.50 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-4,6-dimethyl-3-propan-2-ylphenol is sourced from PubChem (CID 164976882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).