2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid

C22H19N3O3 — CID 126248133

IUPAC2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-15(16-7-3-2-4-8-16)24-22(28)17(12-23)11-18-13-25(14-21(26)27)20-10-6-5-9-19(18)20/h2-11,13,15H,14H2,1H3,(H,24,28)(H,26,27)/b17-11-/t15-/m1/s1
InChIKeyPKHYMKMFIXAADA-QJISPJEISA-N
MW373.41 g/mol
LogP3.51
Rot. Bonds6

About 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid

2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid (PubChem CID 126248133) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
PubChem CID126248133
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-15(16-7-3-2-4-8-16)24-22(28)17(12-23)11-18-13-25(14-21(26)27)20-10-6-5-9-19(18)20/h2-11,13,15H,14H2,1H3,(H,24,28)(H,26,27)/b17-11-/t15-/m1/s1
InChIKeyPKHYMKMFIXAADA-QJISPJEISA-N
XLogP3.51
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251981
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234641
(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235881
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69478521
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273866
2-[3-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid (CID 126248133) is 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid is C[C@@H](NC(=O)/C(C#N)=C\c1cn(CC(=O)O)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is PKHYMKMFIXAADA-QJISPJEISA-N. The full InChI is InChI=1S/C22H19N3O3/c1-15(16-7-3-2-4-8-16)24-22(28)17(12-23)11-18-13-25(14-21(26)27)20-10-6-5-9-19(18)20/h2-11,13,15H,14H2,1H3,(H,24,28)(H,26,27)/b17-11-/t15-/m1/s1.
What are the key properties of 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 126248133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).