(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid

C17H19NO4 — CID 68687624

IUPAC(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)Cn1c(/C=C/C(=O)O)cc2ccccc21
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(21)11-18-13(8-9-15(19)20)10-12-6-4-5-7-14(12)18/h4-10H,11H2,1-3H3,(H,19,20)/b9-8+
InChIKeyWJDAUGMIAGVOQA-CMDGGOBGSA-N
MW301.34 g/mol
LogP3.08
Rot. Bonds4

About (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid

(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid (PubChem CID 68687624) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid
PubChem CID68687624
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)Cn1c(/C=C/C(=O)O)cc2ccccc21
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(21)11-18-13(8-9-15(19)20)10-12-6-4-5-7-14(12)18/h4-10H,11H2,1-3H3,(H,19,20)/b9-8+
InChIKeyWJDAUGMIAGVOQA-CMDGGOBGSA-N
XLogP3.08
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate
CID 102233930
(E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one
CID 23028021
3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid
CID 67045077
tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 110885675
3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
CID 70032868
tert-butyl 2-[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-1-yl]acetate
CID 86628722
methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
CID 139827245
tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate
CID 134918163
3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
CID 175879484
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid
CID 67043803

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid (CID 68687624) is (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid is CC(C)(C)OC(=O)Cn1c(/C=C/C(=O)O)cc2ccccc21.
What is the InChIKey of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid?
The InChIKey is WJDAUGMIAGVOQA-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-16(21)11-18-13(8-9-15(19)20)10-12-6-4-5-7-14(12)18/h4-10H,11H2,1-3H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid?
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68687624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).