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

C49H40N6O8 — CID 69481054

IUPAC2-[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
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.COc1ccc(-c2ccccc2)cc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C27H21N3O4.C22H19N3O4/c1-34-25-12-11-19(18-7-3-2-4-8-18)14-23(25)29-27(33)20(15-28)13-21-16-30(17-26(31)32)24-10-6-5-9-22(21)24;1-2-29-20-10-6-4-8-18(20)24-22(28)15(12-23)11-16-13-25(14-21(26)27)19-9-5-3-7-17(16)19/h2-14,16H,17H2,1H3,(H,29,33)(H,31,32);3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b20-13+;15-11+
InChIKeyBTGKJUMYBUXTHL-XAVVRKKZSA-N
MW840.89 g/mol
LogP8.62
Rot. Bonds14

About 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

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 (PubChem CID 69481054) has the molecular formula C49H40N6O8 and a molecular weight of 840.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID69481054
Molecular FormulaC49H40N6O8
Molecular Weight840.89 g/mol
Exact Mass840.29
IUPAC Name2-[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
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.COc1ccc(-c2ccccc2)cc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C27H21N3O4.C22H19N3O4/c1-34-25-12-11-19(18-7-3-2-4-8-18)14-23(25)29-27(33)20(15-28)13-21-16-30(17-26(31)32)24-10-6-5-9-22(21)24;1-2-29-20-10-6-4-8-18(20)24-22(28)15(12-23)11-16-13-25(14-21(26)27)19-9-5-3-7-17(16)19/h2-14,16H,17H2,1H3,(H,29,33)(H,31,32);3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b20-13+;15-11+
InChIKeyBTGKJUMYBUXTHL-XAVVRKKZSA-N
XLogP8.62
TPSA208.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.89
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(E)-2-cyano-3-[(2-methoxydibenzofuran-3-yl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11503664
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273344
2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273619
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274415
(E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 17268641
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133
(Z)-2-cyano-N-(2-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2424404
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.COc1ccc(-c2ccccc2)cc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is BTGKJUMYBUXTHL-XAVVRKKZSA-N. The full InChI is InChI=1S/C27H21N3O4.C22H19N3O4/c1-34-25-12-11-19(18-7-3-2-4-8-18)14-23(25)29-27(33)20(15-28)13-21-16-30(17-26(31)32)24-10-6-5-9-22(21)24;1-2-29-20-10-6-4-8-18(20)24-22(28)15(12-23)11-16-13-25(14-21(26)27)19-9-5-3-7-17(16)19/h2-14,16H,17H2,1H3,(H,29,33)(H,31,32);3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b20-13+;15-11+.
What are the key properties of 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?
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 has a molecular weight of 840.89 g/mol, XLogP of 8.62, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69481054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).