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

C18H17N3O5 — CID 7341644

IUPAC(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C18H17N3O5/c1-10(17(24)25)21-9-11(12-6-4-5-7-14(12)21)8-13-15(22)19(2)18(26)20(3)16(13)23/h4-10H,1-3H3,(H,24,25)/t10-/m1/s1
InChIKeyFOJGURACPYIOLT-SNVBAGLBSA-N
MW355.35 g/mol
LogP1.72
Rot. Bonds3

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

(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid (PubChem CID 7341644) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid
PubChem CID7341644
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C18H17N3O5/c1-10(17(24)25)21-9-11(12-6-4-5-7-14(12)21)8-13-15(22)19(2)18(26)20(3)16(13)23/h4-10H,1-3H3,(H,24,25)/t10-/m1/s1
InChIKeyFOJGURACPYIOLT-SNVBAGLBSA-N
XLogP1.72
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid (CID 7341644) is (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid is C[C@H](C(=O)O)n1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21.
What is the InChIKey of (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid?
The InChIKey is FOJGURACPYIOLT-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-10(17(24)25)21-9-11(12-6-4-5-7-14(12)21)8-13-15(22)19(2)18(26)20(3)16(13)23/h4-10H,1-3H3,(H,24,25)/t10-/m1/s1.
What are the key properties of (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid?
(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid has a molecular weight of 355.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 7341644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).