(1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C19H17N3O2 — CID 135880730

IUPAC(1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1c[nH]c3ccccc13)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C19H17N3O2/c23-18-16-11-5-6-12(8-7-11)17(16)19(24)22(18)21-10-13-9-20-15-4-2-1-3-14(13)15/h1-6,9-12,16-17,20H,7-8H2/b21-10-/t11-,12+,16-,17-/m0/s1
InChIKeyAKFHCKXNAMBAKX-QGNQBGEWSA-N
MW319.36 g/mol
LogP2.70
Rot. Bonds2

About (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135880730) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135880730
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1c[nH]c3ccccc13)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C19H17N3O2/c23-18-16-11-5-6-12(8-7-11)17(16)19(24)22(18)21-10-13-9-20-15-4-2-1-3-14(13)15/h1-6,9-12,16-17,20H,7-8H2/b21-10-/t11-,12+,16-,17-/m0/s1
InChIKeyAKFHCKXNAMBAKX-QGNQBGEWSA-N
XLogP2.70
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(1S,2R,6S,7R)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672603
(1S,2S,6R,7R)-4-[(E)-1H-indol-3-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 135908937
(1R,2S,6S,7R)-4-[(Z)-1H-indol-3-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 137030284
(15S,19S)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126786
(15R,19R)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126785
(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525520
4-[(E)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 5342439
(1R,2R,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124544713
(1S,2R,6R,7S)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99721590
(1R,2S,6R,7R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98101385
(1R,2R,6R,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137089460
(1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137089462

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135880730) is (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1c[nH]c3ccccc13)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is AKFHCKXNAMBAKX-QGNQBGEWSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-18-16-11-5-6-12(8-7-11)17(16)19(24)22(18)21-10-13-9-20-15-4-2-1-3-14(13)15/h1-6,9-12,16-17,20H,7-8H2/b21-10-/t11-,12+,16-,17-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 319.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135880730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).