tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate

C21H27N3O3 — CID 166881622

IUPACtert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate
SMILESCN(CCO)c1ccc2c(c1)C(C)(C)C(/C=C(\C#N)C(=O)OC(C)(C)C)=N2
InChIInChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)14(13-22)11-18-21(4,5)16-12-15(24(6)9-10-25)7-8-17(16)23-18/h7-8,11-12,25H,9-10H2,1-6H3/b14-11+
InChIKeyUDNASXFMQQWRBT-SDNWHVSQSA-N
MW369.47 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate

tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate (PubChem CID 166881622) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate
PubChem CID166881622
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate
SMILESCN(CCO)c1ccc2c(c1)C(C)(C)C(/C=C(\C#N)C(=O)OC(C)(C)C)=N2
InChIInChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)14(13-22)11-18-21(4,5)16-12-15(24(6)9-10-25)7-8-17(16)23-18/h7-8,11-12,25H,9-10H2,1-6H3/b14-11+
InChIKeyUDNASXFMQQWRBT-SDNWHVSQSA-N
XLogP3.27
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate (CID 166881622) is tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate is CN(CCO)c1ccc2c(c1)C(C)(C)C(/C=C(\C#N)C(=O)OC(C)(C)C)=N2.
What is the InChIKey of tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate?
The InChIKey is UDNASXFMQQWRBT-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)14(13-22)11-18-21(4,5)16-12-15(24(6)9-10-25)7-8-17(16)23-18/h7-8,11-12,25H,9-10H2,1-6H3/b14-11+.
What are the key properties of tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate?
tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate has a molecular weight of 369.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-cyano-3-[5-[2-hydroxyethyl(methyl)amino]-3,3-dimethylindol-2-yl]prop-2-enoate is sourced from PubChem (CID 166881622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).