(1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C26H22ClN3O2 — CID 137089462

IUPAC(1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1c(Cc3ccc(Cl)cc3)[nH]c3ccccc13)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C26H22ClN3O2/c27-18-11-5-15(6-12-18)13-22-20(19-3-1-2-4-21(19)29-22)14-28-30-25(31)23-16-7-8-17(10-9-16)24(23)26(30)32/h1-8,11-12,14,16-17,23-24,29H,9-10,13H2/b28-14-/t16-,17-,23-,24-/m0/s1
InChIKeyVGTSZFTUOBXGEX-YYQGBSKUSA-N
MW443.93 g/mol
LogP4.94
Rot. Bonds4

About (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 137089462) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID137089462
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name(1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1c(Cc3ccc(Cl)cc3)[nH]c3ccccc13)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C26H22ClN3O2/c27-18-11-5-15(6-12-18)13-22-20(19-3-1-2-4-21(19)29-22)14-28-30-25(31)23-16-7-8-17(10-9-16)24(23)26(30)32/h1-8,11-12,14,16-17,23-24,29H,9-10,13H2/b28-14-/t16-,17-,23-,24-/m0/s1
InChIKeyVGTSZFTUOBXGEX-YYQGBSKUSA-N
XLogP4.94
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,2R,6R,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137089460
(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814775
(1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135880730
(1S,2R,6S,7R)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672603
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
N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 4577583
(1R,2S,6S,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124543914
(1R,2R,6R,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124908165
(1R,2R,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124544713
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3299311
(1R,2R,6S,7R)-4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081253
4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3100456

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 137089462) is (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1c(Cc3ccc(Cl)cc3)[nH]c3ccccc13)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is VGTSZFTUOBXGEX-YYQGBSKUSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c27-18-11-5-15(6-12-18)13-22-20(19-3-1-2-4-21(19)29-22)14-28-30-25(31)23-16-7-8-17(10-9-16)24(23)26(30)32/h1-8,11-12,14,16-17,23-24,29H,9-10,13H2/b28-14-/t16-,17-,23-,24-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 443.93 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 137089462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).