2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid

C21H19N3O5 — CID 171983393

IUPAC2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
SMILESCOc1ccc(C(=O)N/C(=C/c2c[nH]c3ccccc23)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C21H19N3O5/c1-29-15-8-6-13(7-9-15)20(27)24-18(21(28)23-12-19(25)26)10-14-11-22-17-5-3-2-4-16(14)17/h2-11,22H,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b18-10+
InChIKeyFYACTHYCZIFLPO-VCHYOVAHSA-N
MW393.40 g/mol
LogP2.15
Rot. Bonds7

About 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid

2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid (PubChem CID 171983393) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
PubChem CID171983393
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
SMILESCOc1ccc(C(=O)N/C(=C/c2c[nH]c3ccccc23)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C21H19N3O5/c1-29-15-8-6-13(7-9-15)20(27)24-18(21(28)23-12-19(25)26)10-14-11-22-17-5-3-2-4-16(14)17/h2-11,22H,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b18-10+
InChIKeyFYACTHYCZIFLPO-VCHYOVAHSA-N
XLogP2.15
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 124658230
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059503
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047745
N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 124658214
N-[(Z)-3-[2-(2-chlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047746
N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-[[(2R)-1-methoxypropan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 99935208
N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 91969708
N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124923886
N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047723
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
2-[[(2E)-2-(1H-indol-3-ylmethylidene)-4-oxo-4-phenylbutanoyl]amino]acetic acid
CID 70676877

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid (CID 171983393) is 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid is COc1ccc(C(=O)N/C(=C/c2c[nH]c3ccccc23)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid?
The InChIKey is FYACTHYCZIFLPO-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-29-15-8-6-13(7-9-15)20(27)24-18(21(28)23-12-19(25)26)10-14-11-22-17-5-3-2-4-16(14)17/h2-11,22H,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b18-10+.
What are the key properties of 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid has a molecular weight of 393.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 171983393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).