(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid

C24H21N3O5 — CID 126202084

IUPAC(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc3c(ccn3[C@H](C)C(=O)O)c2)C1=O
InChIInChI=1S/C24H21N3O5/c1-3-16-6-4-5-7-20(16)27-22(29)18(21(28)25-24(27)32)13-15-8-9-19-17(12-15)10-11-26(19)14(2)23(30)31/h4-14H,3H2,1-2H3,(H,30,31)(H,25,28,32)/b18-13+/t14-/m1/s1
InChIKeyWKWVCTYWMVFEGH-QFGUUYLXSA-N
MW431.45 g/mol
LogP3.52
Rot. Bonds5

About (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid

(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid (PubChem CID 126202084) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
PubChem CID126202084
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc3c(ccn3[C@H](C)C(=O)O)c2)C1=O
InChIInChI=1S/C24H21N3O5/c1-3-16-6-4-5-7-20(16)27-22(29)18(21(28)25-24(27)32)13-15-8-9-19-17(12-15)10-11-26(19)14(2)23(30)31/h4-14H,3H2,1-2H3,(H,30,31)(H,25,28,32)/b18-13+/t14-/m1/s1
InChIKeyWKWVCTYWMVFEGH-QFGUUYLXSA-N
XLogP3.52
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid (CID 126202084) is (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid is CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc3c(ccn3[C@H](C)C(=O)O)c2)C1=O.
What is the InChIKey of (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The InChIKey is WKWVCTYWMVFEGH-QFGUUYLXSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-3-16-6-4-5-7-20(16)27-22(29)18(21(28)25-24(27)32)13-15-8-9-19-17(12-15)10-11-26(19)14(2)23(30)31/h4-14H,3H2,1-2H3,(H,30,31)(H,25,28,32)/b18-13+/t14-/m1/s1.
What are the key properties of (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid has a molecular weight of 431.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 126202084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).