2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C22H17N3O3 — CID 67273865

IUPAC2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc21
InChIInChI=1S/C22H17N3O3/c23-12-16(22(28)25-10-9-15-5-1-3-7-19(15)25)11-17-13-24(14-21(26)27)20-8-4-2-6-18(17)20/h1-8,11,13H,9-10,14H2,(H,26,27)
InChIKeyHMLVYNGGOOQKLY-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.22
Rot. Bonds4

About 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67273865) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67273865
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc21
InChIInChI=1S/C22H17N3O3/c23-12-16(22(28)25-10-9-15-5-1-3-7-19(15)25)11-17-13-24(14-21(26)27)20-8-4-2-6-18(17)20/h1-8,11,13H,9-10,14H2,(H,26,27)
InChIKeyHMLVYNGGOOQKLY-UHFFFAOYSA-N
XLogP3.22
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]acetic acid
CID 67274102
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid
CID 67274317
2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid
CID 67273556
(E)-2-cyano-3-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211827
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133
2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69495640
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273793
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67273865) is 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is HMLVYNGGOOQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c23-12-16(22(28)25-10-9-15-5-1-3-7-19(15)25)11-17-13-24(14-21(26)27)20-8-4-2-6-18(17)20/h1-8,11,13H,9-10,14H2,(H,26,27).
What are the key properties of 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 371.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67273865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).