ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene

C21H29NO4 — CID 142923300

IUPACethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene
SMILESC=CC.CC.CC/C=C/COc1ccc2c(C(=O)C(=O)OC)c[nH]c2c1
InChIInChI=1S/C16H17NO4.C3H6.C2H6/c1-3-4-5-8-21-11-6-7-12-13(10-17-14(12)9-11)15(18)16(19)20-2;1-3-2;1-2/h4-7,9-10,17H,3,8H2,1-2H3;3H,1H2,2H3;1-2H3/b5-4+;;
InChIKeyGYJSFNPSEIBDAQ-SFKRKKMESA-N
MW359.47 g/mol
LogP5.09
Rot. Bonds6

About ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene

ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene (PubChem CID 142923300) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene.

Molecular Properties

Compound Nameethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene
PubChem CID142923300
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene
SMILESC=CC.CC.CC/C=C/COc1ccc2c(C(=O)C(=O)OC)c[nH]c2c1
InChIInChI=1S/C16H17NO4.C3H6.C2H6/c1-3-4-5-8-21-11-6-7-12-13(10-17-14(12)9-11)15(18)16(19)20-2;1-3-2;1-2/h4-7,9-10,17H,3,8H2,1-2H3;3H,1H2,2H3;1-2H3/b5-4+;;
InChIKeyGYJSFNPSEIBDAQ-SFKRKKMESA-N
XLogP5.09
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate
CID 15505469
6-methoxy-N-prop-2-enyl-1H-indole-3-carboxamide
CID 113206506
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
ethyl 2-(6-methyl-1H-indol-3-yl)-2-oxoacetate
CID 55017679
N-butyl-6-methoxy-1H-indole-3-carboxamide
CID 113206507
prop-2-enyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 15093890
2-(6-methoxy-1H-indol-3-yl)-N-(2-methylsulfonylethyl)-2-oxoacetamide
CID 45274893
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115
N-(4-ethoxyphenyl)-2-(6-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208671
6-methoxy-N-[(4-methoxyphenyl)methyl]-1H-indole-3-carboxamide
CID 113206539

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene?
The IUPAC name of ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene (CID 142923300) is ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene.
What is the SMILES notation for ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene?
The canonical SMILES for ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene is C=CC.CC.CC/C=C/COc1ccc2c(C(=O)C(=O)OC)c[nH]c2c1.
What is the InChIKey of ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene?
The InChIKey is GYJSFNPSEIBDAQ-SFKRKKMESA-N. The full InChI is InChI=1S/C16H17NO4.C3H6.C2H6/c1-3-4-5-8-21-11-6-7-12-13(10-17-14(12)9-11)15(18)16(19)20-2;1-3-2;1-2/h4-7,9-10,17H,3,8H2,1-2H3;3H,1H2,2H3;1-2H3/b5-4+;;.
What are the key properties of ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene?
ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene has a molecular weight of 359.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene is sourced from PubChem (CID 142923300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).