ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate

C26H36N2O5 — CID 145462767

IUPACethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate
SMILESC/C=C\C(=C/C)C1c2[nH]c3ccccc3c2CCN1C(=O)COC(C)=O.CC.COC(C)=O
InChIInChI=1S/C21H24N2O3.C3H6O2.C2H6/c1-4-8-15(5-2)21-20-17(16-9-6-7-10-18(16)22-20)11-12-23(21)19(25)13-26-14(3)24;1-3(4)5-2;1-2/h4-10,21-22H,11-13H2,1-3H3;1-2H3;1-2H3/b8-4-,15-5+;;
InChIKeyXGSKOEVWCIRZJU-ZENBDUMXSA-N
MW456.58 g/mol
LogP4.88
Rot. Bonds4

About ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate

ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate (PubChem CID 145462767) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate.

Molecular Properties

Compound Nameethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate
PubChem CID145462767
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Nameethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate
SMILESC/C=C\C(=C/C)C1c2[nH]c3ccccc3c2CCN1C(=O)COC(C)=O.CC.COC(C)=O
InChIInChI=1S/C21H24N2O3.C3H6O2.C2H6/c1-4-8-15(5-2)21-20-17(16-9-6-7-10-18(16)22-20)11-12-23(21)19(25)13-26-14(3)24;1-3(4)5-2;1-2/h4-10,21-22H,11-13H2,1-3H3;1-2H3;1-2H3/b8-4-,15-5+;;
InChIKeyXGSKOEVWCIRZJU-ZENBDUMXSA-N
XLogP4.88
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
CID 42286089
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 122402845

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate?
The IUPAC name of ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate (CID 145462767) is ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate.
What is the SMILES notation for ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate?
The canonical SMILES for ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate is C/C=C\C(=C/C)C1c2[nH]c3ccccc3c2CCN1C(=O)COC(C)=O.CC.COC(C)=O.
What is the InChIKey of ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate?
The InChIKey is XGSKOEVWCIRZJU-ZENBDUMXSA-N. The full InChI is InChI=1S/C21H24N2O3.C3H6O2.C2H6/c1-4-8-15(5-2)21-20-17(16-9-6-7-10-18(16)22-20)11-12-23(21)19(25)13-26-14(3)24;1-3(4)5-2;1-2/h4-10,21-22H,11-13H2,1-3H3;1-2H3;1-2H3/b8-4-,15-5+;;.
What are the key properties of ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate?
ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate has a molecular weight of 456.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate is sourced from PubChem (CID 145462767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).