[5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate

C28H28N2O6 — CID 46102953

IUPAC[5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)COCc1ccccc1)C3c1ccc(COC(C)=O)o1
InChIInChI=1S/C28H28N2O6/c1-18(31)35-16-21-9-11-25(36-21)28-27-22(23-14-20(33-2)8-10-24(23)29-27)12-13-30(28)26(32)17-34-15-19-6-4-3-5-7-19/h3-11,14,28-29H,12-13,15-17H2,1-2H3
InChIKeyGFHIYQFABYKJJE-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.52
Rot. Bonds8

About [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate

[5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate (PubChem CID 46102953) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate
PubChem CID46102953
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name[5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)COCc1ccccc1)C3c1ccc(COC(C)=O)o1
InChIInChI=1S/C28H28N2O6/c1-18(31)35-16-21-9-11-25(36-21)28-27-22(23-14-20(33-2)8-10-24(23)29-27)12-13-30(28)26(32)17-34-15-19-6-4-3-5-7-19/h3-11,14,28-29H,12-13,15-17H2,1-2H3
InChIKeyGFHIYQFABYKJJE-UHFFFAOYSA-N
XLogP4.52
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate
CID 98410149
1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone
CID 92820559
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
1-[(1R)-6-methoxy-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone
CID 42556374
ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate
CID 98410093
ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate
CID 46103032
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one
CID 46102988
(5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 98399489
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 20876997
(E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 46102972

Frequently Asked Questions

What is the IUPAC name of [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate (CID 46102953) is [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)COCc1ccccc1)C3c1ccc(COC(C)=O)o1.
What is the InChIKey of [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate?
The InChIKey is GFHIYQFABYKJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-18(31)35-16-21-9-11-25(36-21)28-27-22(23-14-20(33-2)8-10-24(23)29-27)12-13-30(28)26(32)17-34-15-19-6-4-3-5-7-19/h3-11,14,28-29H,12-13,15-17H2,1-2H3.
What are the key properties of [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate?
[5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate has a molecular weight of 488.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate is sourced from PubChem (CID 46102953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).