(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

C22H21N3O2 — CID 98157557

IUPAC(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
SMILESCc1c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2n1C
InChIInChI=1S/C22H21N3O2/c1-11-17(12-5-3-4-6-18(12)24(11)2)10-23-25-21(26)19-13-7-8-14(16-9-15(13)16)20(19)22(25)27/h3-8,10,13-16,19-20H,9H2,1-2H3/b23-10-/t13-,14+,15-,16-,19+,20-/m1/s1
InChIKeyJMKLJPSHWBKORH-DTBJWUOKSA-N
MW359.43 g/mol
LogP2.87
Rot. Bonds2

About (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

(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 (PubChem CID 98157557) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98157557
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(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
SMILESCc1c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2n1C
InChIInChI=1S/C22H21N3O2/c1-11-17(12-5-3-4-6-18(12)24(11)2)10-23-25-21(26)19-13-7-8-14(16-9-15(13)16)20(19)22(25)27/h3-8,10,13-16,19-20H,9H2,1-2H3/b23-10-/t13-,14+,15-,16-,19+,20-/m1/s1
InChIKeyJMKLJPSHWBKORH-DTBJWUOKSA-N
XLogP2.87
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.87
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)-(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,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
(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
4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5204586
(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
(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
(1R,2S,6R,7S,8S,10S)-4-[(Z)-(2-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093283
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2n1C.
What is the InChIKey of (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?
The InChIKey is JMKLJPSHWBKORH-DTBJWUOKSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-11-17(12-5-3-4-6-18(12)24(11)2)10-23-25-21(26)19-13-7-8-14(16-9-15(13)16)20(19)22(25)27/h3-8,10,13-16,19-20H,9H2,1-2H3/b23-10-/t13-,14+,15-,16-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 359.43 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98157557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).