[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron

C23H25FeNO7 — CID 134982032

IUPAC[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron
SMILESCOc1c(C)c(C[C@@H](C)OC(C)=O)c2c(c1OC)[C@H]1C=CC=C[C@H]1N2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C20H25NO4.3CO.Fe/c1-11(25-13(3)22)10-15-12(2)19(23-4)20(24-5)17-14-8-6-7-9-16(14)21-18(15)17;3*1-2;/h6-9,11,14,16,21H,10H2,1-5H3;;;;/t11-,14+,16-;;;;/m1..../s1
InChIKeyYYXPYKSYKYFWCM-RVIICKPQSA-N
MW483.30 g/mol
LogP3.39
Rot. Bonds5

About [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron

[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron (PubChem CID 134982032) has the molecular formula C23H25FeNO7 and a molecular weight of 483.30 g/mol. Its IUPAC name is [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron.

Molecular Properties

Compound Name[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron
PubChem CID134982032
Molecular FormulaC23H25FeNO7
Molecular Weight483.30 g/mol
Exact Mass483.10
IUPAC Name[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron
SMILESCOc1c(C)c(C[C@@H](C)OC(C)=O)c2c(c1OC)[C@H]1C=CC=C[C@H]1N2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C20H25NO4.3CO.Fe/c1-11(25-13(3)22)10-15-12(2)19(23-4)20(24-5)17-14-8-6-7-9-16(14)21-18(15)17;3*1-2;/h6-9,11,14,16,21H,10H2,1-5H3;;;;/t11-,14+,16-;;;;/m1..../s1
InChIKeyYYXPYKSYKYFWCM-RVIICKPQSA-N
XLogP3.39
TPSA116.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 11267969
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CID 11271989
[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate
CID 56834303
(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol
CID 135022176
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[7-Methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid
CID 23113900
N-(7-Ethoxy-3-(4-isopropylphenyl)-4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethylbutanamide
CID 23114253
1-(7-Methoxy-2,4,6-trimethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66759462
1-(7-Ethoxy-2,4,6-trimethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66759671
1-(7-Methoxy-2,2,4,6-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66760421
(+)-N-((3R)-3-(4-Isopropylphenyl)-7-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethylbutanamide
CID 68705577
[(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate
CID 71209945

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron?
The IUPAC name of [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron (CID 134982032) is [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron.
What is the SMILES notation for [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron?
The canonical SMILES for [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron is COc1c(C)c(C[C@@H](C)OC(C)=O)c2c(c1OC)[C@H]1C=CC=C[C@H]1N2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron?
The InChIKey is YYXPYKSYKYFWCM-RVIICKPQSA-N. The full InChI is InChI=1S/C20H25NO4.3CO.Fe/c1-11(25-13(3)22)10-15-12(2)19(23-4)20(24-5)17-14-8-6-7-9-16(14)21-18(15)17;3*1-2;/h6-9,11,14,16,21H,10H2,1-5H3;;;;/t11-,14+,16-;;;;/m1..../s1.
What are the key properties of [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron?
[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron has a molecular weight of 483.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron is sourced from PubChem (CID 134982032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).