2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid

C21H18N2O4 — CID 70676877

IUPAC2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C(=C/c1c[nH]c2ccccc12)CC(=O)c1ccccc1
InChIInChI=1S/C21H18N2O4/c24-19(14-6-2-1-3-7-14)11-15(21(27)23-13-20(25)26)10-16-12-22-18-9-5-4-8-17(16)18/h1-10,12,22H,11,13H2,(H,23,27)(H,25,26)/b15-10+
InChIKeyTUKMYWSTCYANME-XNTDXEJSSA-N
MW362.39 g/mol
LogP3.03
Rot. Bonds7

About 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid

2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid (PubChem CID 70676877) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid
PubChem CID70676877
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C(=C/c1c[nH]c2ccccc12)CC(=O)c1ccccc1
InChIInChI=1S/C21H18N2O4/c24-19(14-6-2-1-3-7-14)11-15(21(27)23-13-20(25)26)10-16-12-22-18-9-5-4-8-17(16)18/h1-10,12,22H,11,13H2,(H,23,27)(H,25,26)/b15-10+
InChIKeyTUKMYWSTCYANME-XNTDXEJSSA-N
XLogP3.03
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
CID 171983393
2-hydroxy-3-(1H-indol-3-yl)prop-2-enoic acid
CID 85336038
(Z)-2-fluoro-3-(1H-indol-3-yl)prop-2-enoic acid
CID 67920432
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19059636
3-(2,2-dibromoethenyl)-1H-indole
CID 130532177
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
(Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid
CID 6477471
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid (CID 70676877) is 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid is O=C(O)CNC(=O)/C(=C/c1c[nH]c2ccccc12)CC(=O)c1ccccc1.
What is the InChIKey of 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid?
The InChIKey is TUKMYWSTCYANME-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-19(14-6-2-1-3-7-14)11-15(21(27)23-13-20(25)26)10-16-12-22-18-9-5-4-8-17(16)18/h1-10,12,22H,11,13H2,(H,23,27)(H,25,26)/b15-10+.
What are the key properties of 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid?
2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid has a molecular weight of 362.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid is sourced from PubChem (CID 70676877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).