2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C26H17Cl2N3O4 — CID 67273344

IUPAC2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H17Cl2N3O4/c27-18-9-10-23(20(28)12-18)35-24-8-4-2-6-21(24)30-26(34)16(13-29)11-17-14-31(15-25(32)33)22-7-3-1-5-19(17)22/h1-12,14H,15H2,(H,30,34)(H,32,33)/b16-11+
InChIKeyLLQCHDSZDMHLHI-LFIBNONCSA-N
MW506.35 g/mol
LogP6.37
Rot. Bonds7

About 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67273344) has the molecular formula C26H17Cl2N3O4 and a molecular weight of 506.35 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67273344
Molecular FormulaC26H17Cl2N3O4
Molecular Weight506.35 g/mol
Exact Mass505.06
IUPAC Name2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H17Cl2N3O4/c27-18-9-10-23(20(28)12-18)35-24-8-4-2-6-21(24)30-26(34)16(13-29)11-17-14-31(15-25(32)33)22-7-3-1-5-19(17)22/h1-12,14H,15H2,(H,30,34)(H,32,33)/b16-11+
InChIKeyLLQCHDSZDMHLHI-LFIBNONCSA-N
XLogP6.37
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.35
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274415
2-[3-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-(2-methoxy-5-phenylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69481054
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
(E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 17268641
2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273619
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11503664
(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide
CID 2799879
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4679744
N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 3670215

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67273344) is 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is LLQCHDSZDMHLHI-LFIBNONCSA-N. The full InChI is InChI=1S/C26H17Cl2N3O4/c27-18-9-10-23(20(28)12-18)35-24-8-4-2-6-21(24)30-26(34)16(13-29)11-17-14-31(15-25(32)33)22-7-3-1-5-19(17)22/h1-12,14H,15H2,(H,30,34)(H,32,33)/b16-11+.
What are the key properties of 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 506.35 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67273344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).