(15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C34H24ClN3O2 — CID 124558969

IUPAC(15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C34H24ClN3O2/c35-22-15-13-20(14-16-22)18-37-19-21(23-7-5-6-12-28(23)37)17-36-38-33(39)31-29-24-8-1-2-9-25(24)30(32(31)34(38)40)27-11-4-3-10-26(27)29/h1-17,19,29-32H,18H2/b36-17-/t29?,30?,31-,32+
InChIKeyJZHPRJMRMRMLQI-GFPZGZMWSA-N
MW542.04 g/mol
LogP6.57
Rot. Bonds4

About (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 124558969) has the molecular formula C34H24ClN3O2 and a molecular weight of 542.04 g/mol. Its IUPAC name is (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID124558969
Molecular FormulaC34H24ClN3O2
Molecular Weight542.04 g/mol
Exact Mass541.16
IUPAC Name(15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C34H24ClN3O2/c35-22-15-13-20(14-16-22)18-37-19-21(23-7-5-6-12-28(23)37)17-36-38-33(39)31-29-24-8-1-2-9-25(24)30(32(31)34(38)40)27-11-4-3-10-26(27)29/h1-17,19,29-32H,18H2/b36-17-/t29?,30?,31-,32+
InChIKeyJZHPRJMRMRMLQI-GFPZGZMWSA-N
XLogP6.57
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

17-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3471568
(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
(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,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,6R,7R)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410600
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
(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
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
(1R,2S,6R,7R)-4-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413737
(15R,19S)-17-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126150566
(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
(15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124533632

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 124558969) is (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is JZHPRJMRMRMLQI-GFPZGZMWSA-N. The full InChI is InChI=1S/C34H24ClN3O2/c35-22-15-13-20(14-16-22)18-37-19-21(23-7-5-6-12-28(23)37)17-36-38-33(39)31-29-24-8-1-2-9-25(24)30(32(31)34(38)40)27-11-4-3-10-26(27)29/h1-17,19,29-32H,18H2/b36-17-/t29?,30?,31-,32+.
What are the key properties of (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 542.04 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 124558969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).