(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

C26H22ClN3O2 — CID 51689577

IUPAC(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
SMILESCc1c(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C26H22ClN3O2/c1-15-20(13-28-30-25(31)23-16-10-11-17(12-16)24(23)26(30)32)19-7-3-5-9-22(19)29(15)14-18-6-2-4-8-21(18)27/h2-11,13,16-17,23-24H,12,14H2,1H3/b28-13-/t16-,17+,23-,24+
InChIKeyQNXFVWLOHOHKGD-ZUVZONIKSA-N
MW443.93 g/mol
LogP4.79
Rot. Bonds4

About (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

(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 (PubChem CID 51689577) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51689577
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name(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
SMILESCc1c(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C26H22ClN3O2/c1-15-20(13-28-30-25(31)23-16-10-11-17(12-16)24(23)26(30)32)19-7-3-5-9-22(19)29(15)14-18-6-2-4-8-21(18)27/h2-11,13,16-17,23-24H,12,14H2,1H3/b28-13-/t16-,17+,23-,24+
InChIKeyQNXFVWLOHOHKGD-ZUVZONIKSA-N
XLogP4.79
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.79
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

(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
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
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
(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
4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5204586
(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
(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
3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405597
(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is QNXFVWLOHOHKGD-ZUVZONIKSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-15-20(13-28-30-25(31)23-16-10-11-17(12-16)24(23)26(30)32)19-7-3-5-9-22(19)29(15)14-18-6-2-4-8-21(18)27/h2-11,13,16-17,23-24H,12,14H2,1H3/b28-13-/t16-,17+,23-,24+.
What are the key properties of (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?
(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 has a molecular weight of 443.93 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51689577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).