3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide

C23H22N4O3 — CID 124832886

IUPAC3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide
SMILESNC(=O)CCn1cc(/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/C23H22N4O3/c24-19(28)7-8-26-11-12(13-3-1-2-4-18(13)26)10-25-27-22(29)20-14-5-6-15(17-9-16(14)17)21(20)23(27)30/h1-6,10-11,14-17,20-21H,7-9H2,(H2,24,28)/b25-10-/t14-,15-,16-,17-,20-,21+/m0/s1
InChIKeyLHRSBOJCPXFDFM-NEWYEKPHSA-N
MW402.45 g/mol
LogP1.90
Rot. Bonds5

About 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide

3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide (PubChem CID 124832886) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide
PubChem CID124832886
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide
SMILESNC(=O)CCn1cc(/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/C23H22N4O3/c24-19(28)7-8-26-11-12(13-3-1-2-4-18(13)26)10-25-27-22(29)20-14-5-6-15(17-9-16(14)17)21(20)23(27)30/h1-6,10-11,14-17,20-21H,7-9H2,(H2,24,28)/b25-10-/t14-,15-,16-,17-,20-,21+/m0/s1
InChIKeyLHRSBOJCPXFDFM-NEWYEKPHSA-N
XLogP1.90
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.90
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 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide with MolForge

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Related Compounds

(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
(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-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126184992
(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
(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,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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide?
The IUPAC name of 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide (CID 124832886) is 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide.
What is the SMILES notation for 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide?
The canonical SMILES for 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide is NC(=O)CCn1cc(/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 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide?
The InChIKey is LHRSBOJCPXFDFM-NEWYEKPHSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-19(28)7-8-26-11-12(13-3-1-2-4-18(13)26)10-25-27-22(29)20-14-5-6-15(17-9-16(14)17)21(20)23(27)30/h1-6,10-11,14-17,20-21H,7-9H2,(H2,24,28)/b25-10-/t14-,15-,16-,17-,20-,21+/m0/s1.
What are the key properties of 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide?
3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide has a molecular weight of 402.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]indol-1-yl]propanamide is sourced from PubChem (CID 124832886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).