(2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid

C21H19N3O4 — CID 126414458

IUPAC(2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc21
InChIInChI=1S/C21H19N3O4/c1-11(21(27)28)23-10-14(15-4-2-3-5-16(15)23)9-22-24-19(25)17-12-6-7-13(8-12)18(17)20(24)26/h2-7,9-13,17-18H,8H2,1H3,(H,27,28)/t11-,12-,13-,17-,18+/m0/s1
InChIKeyYYFXIDCHPUCKRB-HHDFAXHISA-N
MW377.40 g/mol
LogP2.43
Rot. Bonds4

About (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid

(2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid (PubChem CID 126414458) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid
PubChem CID126414458
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc21
InChIInChI=1S/C21H19N3O4/c1-11(21(27)28)23-10-14(15-4-2-3-5-16(15)23)9-22-24-19(25)17-12-6-7-13(8-12)18(17)20(24)26/h2-7,9-13,17-18H,8H2,1H3,(H,27,28)/t11-,12-,13-,17-,18+/m0/s1
InChIKeyYYFXIDCHPUCKRB-HHDFAXHISA-N
XLogP2.43
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid with MolForge

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Related Compounds

(1R,2S,6S,7R)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160787
(1S,2S,6R,7S)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22525385
N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide
CID 3958131
(1R,2S,6R,7R)-4-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413737
2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
CID 5017396
(1R,2S,6R,7R)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410600
(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide
CID 4001596
4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5204586
4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4665056
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 3497372
(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126411638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid (CID 126414458) is (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc21.
What is the InChIKey of (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid?
The InChIKey is YYFXIDCHPUCKRB-HHDFAXHISA-N. The full InChI is InChI=1S/C21H19N3O4/c1-11(21(27)28)23-10-14(15-4-2-3-5-16(15)23)9-22-24-19(25)17-12-6-7-13(8-12)18(17)20(24)26/h2-7,9-13,17-18H,8H2,1H3,(H,27,28)/t11-,12-,13-,17-,18+/m0/s1.
What are the key properties of (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid?
(2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid has a molecular weight of 377.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 126414458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).