(1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C23H23N3O2 — CID 126179695

IUPAC(1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC=CCn1c(C)c(/C=N\N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21
InChIInChI=1S/C23H23N3O2/c1-3-12-25-14(2)18(17-6-4-5-7-19(17)25)13-24-26-22(27)20-15-8-9-16(11-10-15)21(20)23(26)28/h3-9,13,15-16,20-21H,1,10-12H2,2H3/b24-13-/t15-,16-,20-,21-/m0/s1
InChIKeyMOWNMVWQRGKBGQ-KFLCEYEGSA-N
MW373.46 g/mol
LogP3.67
Rot. Bonds4

About (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 126179695) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID126179695
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC=CCn1c(C)c(/C=N\N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21
InChIInChI=1S/C23H23N3O2/c1-3-12-25-14(2)18(17-6-4-5-7-19(17)25)13-24-26-22(27)20-15-8-9-16(11-10-15)21(20)23(26)28/h3-9,13,15-16,20-21H,1,10-12H2,2H3/b24-13-/t15-,16-,20-,21-/m0/s1
InChIKeyMOWNMVWQRGKBGQ-KFLCEYEGSA-N
XLogP3.67
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6R,7S,8S,10R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763654
(1S,2R,6S,7S,8R,10S)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763656
4-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3936521
(1R,2S,6R,7R)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124920533
(1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51689577
N-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 126015839
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-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126413821
4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3945664
4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3100456
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763362
(1S,2R,6S,7R,8S,10S)-4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98157557

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 126179695) is (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is C=CCn1c(C)c(/C=N\N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21.
What is the InChIKey of (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is MOWNMVWQRGKBGQ-KFLCEYEGSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-3-12-25-14(2)18(17-6-4-5-7-19(17)25)13-24-26-22(27)20-15-8-9-16(11-10-15)21(20)23(26)28/h3-9,13,15-16,20-21H,1,10-12H2,2H3/b24-13-/t15-,16-,20-,21-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 373.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 126179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).