[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate

C24H21N3O3 — CID 7712928

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
SMILESN#CCCn1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc21
InChIInChI=1S/C24H21N3O3/c25-13-5-14-26-16-19(20-7-2-4-9-22(20)26)10-11-24(29)30-17-23(28)27-15-12-18-6-1-3-8-21(18)27/h1-4,6-11,16H,5,12,14-15,17H2/b11-10+
InChIKeyCQLVZPSIZNSXDY-ZHACJKMWSA-N
MW399.45 g/mol
LogP3.70
Rot. Bonds6

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate (PubChem CID 7712928) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
PubChem CID7712928
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
SMILESN#CCCn1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc21
InChIInChI=1S/C24H21N3O3/c25-13-5-14-26-16-19(20-7-2-4-9-22(20)26)10-11-24(29)30-17-23(28)27-15-12-18-6-1-3-8-21(18)27/h1-4,6-11,16H,5,12,14-15,17H2/b11-10+
InChIKeyCQLVZPSIZNSXDY-ZHACJKMWSA-N
XLogP3.70
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 55334909
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712947
3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 86902684
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650782
imidazo[1,2-a]pyridin-2-ylmethyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712856
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2402048
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273865
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712884
3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 24685637
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate (CID 7712928) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate is N#CCCn1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The InChIKey is CQLVZPSIZNSXDY-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H21N3O3/c25-13-5-14-26-16-19(20-7-2-4-9-22(20)26)10-11-24(29)30-17-23(28)27-15-12-18-6-1-3-8-21(18)27/h1-4,6-11,16H,5,12,14-15,17H2/b11-10+.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate has a molecular weight of 399.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 7712928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).