(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

C24H23N3O2 — CID 124763656

IUPAC(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
SMILESC=CCn1c(C)c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc21
InChIInChI=1S/C24H23N3O2/c1-3-10-26-13(2)19(14-6-4-5-7-20(14)26)12-25-27-23(28)21-15-8-9-16(18-11-17(15)18)22(21)24(27)29/h3-9,12,15-18,21-22H,1,10-11H2,2H3/b25-12-/t15-,16-,17-,18+,21-,22+/m0/s1
InChIKeyXJEYIBOJDACAPL-SATNQRIBSA-N
MW385.47 g/mol
LogP3.52
Rot. Bonds4

About (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

(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 (PubChem CID 124763656) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124763656
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name(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
SMILESC=CCn1c(C)c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc21
InChIInChI=1S/C24H23N3O2/c1-3-10-26-13(2)19(14-6-4-5-7-20(14)26)12-25-27-23(28)21-15-8-9-16(18-11-17(15)18)22(21)24(27)29/h3-9,12,15-18,21-22H,1,10-11H2,2H3/b25-12-/t15-,16-,17-,18+,21-,22+/m0/s1
InChIKeyXJEYIBOJDACAPL-SATNQRIBSA-N
XLogP3.52
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.52
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'}

Analyze (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 with MolForge

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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
(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
(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
(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
(1R,2S,6S,7R,8S,10S)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072526
(1S,2S,6R,7S,8S,10R)-4-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126373298
(1R,2S,6S,7R,8R,10S)-4-[(Z)-naphthalen-1-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100806104
(1S,2S,6R,7S,8S,10R)-4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124750040
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
(1S,2R,6S,7S,8R,10S)-4-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126373192
(1R,2R,6S,7R,8S,10S)-4-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98081525
(1S,2S,6R,7S,8R,10R)-4-[(Z)-(1-benzylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124717476

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCn1c(C)c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is XJEYIBOJDACAPL-SATNQRIBSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-3-10-26-13(2)19(14-6-4-5-7-20(14)26)12-25-27-23(28)21-15-8-9-16(18-11-17(15)18)22(21)24(27)29/h3-9,12,15-18,21-22H,1,10-11H2,2H3/b25-12-/t15-,16-,17-,18+,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124763656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).