(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate

C21H19N2O4- — CID 18926531

IUPAC(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate
SMILESCOC(=O)CCn1cc(Cc2cccnc2)c2cc(/C=C/C(=O)[O-])ccc21
InChIInChI=1S/C21H20N2O4/c1-27-21(26)8-10-23-14-17(11-16-3-2-9-22-13-16)18-12-15(4-6-19(18)23)5-7-20(24)25/h2-7,9,12-14H,8,10-11H2,1H3,(H,24,25)/p-1/b7-5+
InChIKeyQBUZWINXOOLARE-FNORWQNLSA-M
MW363.39 g/mol
LogP1.95
Rot. Bonds7

About (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate

(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate (PubChem CID 18926531) has the molecular formula C21H19N2O4- and a molecular weight of 363.39 g/mol. Its IUPAC name is (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate
PubChem CID18926531
Molecular FormulaC21H19N2O4-
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate
SMILESCOC(=O)CCn1cc(Cc2cccnc2)c2cc(/C=C/C(=O)[O-])ccc21
InChIInChI=1S/C21H20N2O4/c1-27-21(26)8-10-23-14-17(11-16-3-2-9-22-13-16)18-12-15(4-6-19(18)23)5-7-20(24)25/h2-7,9,12-14H,8,10-11H2,1H3,(H,24,25)/p-1/b7-5+
InChIKeyQBUZWINXOOLARE-FNORWQNLSA-M
XLogP1.95
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate
CID 18926564
3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
CID 18926537
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate
CID 139692050
methyl 3-[methyl-(2-pyridin-3-ylacetyl)amino]propanoate
CID 62691426
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate
CID 67647742
methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate
CID 86752486
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
(E)-N-hydroxy-3-[1-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)indol-5-yl]prop-2-enamide
CID 11853117
(E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid
CID 18926611
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate?
The IUPAC name of (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate (CID 18926531) is (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate is COC(=O)CCn1cc(Cc2cccnc2)c2cc(/C=C/C(=O)[O-])ccc21.
What is the InChIKey of (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate?
The InChIKey is QBUZWINXOOLARE-FNORWQNLSA-M. The full InChI is InChI=1S/C21H20N2O4/c1-27-21(26)8-10-23-14-17(11-16-3-2-9-22-13-16)18-12-15(4-6-19(18)23)5-7-20(24)25/h2-7,9,12-14H,8,10-11H2,1H3,(H,24,25)/p-1/b7-5+.
What are the key properties of (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate?
(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate has a molecular weight of 363.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate is sourced from PubChem (CID 18926531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).