[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate

C98H104N10O14 — CID 172966349

IUPAC[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccc(C#N)cc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccccc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H25N3O3.C25H28N2O3.C24H25N3O5.C24H26N2O3/c1-3-4-5-6-10-23(27-31-18(2)29)25(30)22-17-28(24-11-8-7-9-21(22)24)20-14-12-19(16-26)13-15-20;1-3-4-5-9-15-23(26-30-19(2)28)25(29)22-18-27(17-20-12-7-6-8-13-20)24-16-11-10-14-21(22)24;1-3-4-5-6-10-22(25-32-17(2)28)24(29)21-16-26(23-11-8-7-9-20(21)23)18-12-14-19(15-13-18)27(30)31;1-3-4-5-9-15-22(25-29-18(2)27)24(28)21-17-26(19-12-7-6-8-13-19)23-16-11-10-14-20(21)23/h7-9,11-15,17H,3-6,10H2,1-2H3;6-8,10-14,16,18H,3-5,9,15,17H2,1-2H3;7-9,11-16H,3-6,10H2,1-2H3;6-8,10-14,16-17H,3-5,9,15H2,1-2H3/b27-23+;26-23+;2*25-22+
InChIKeyMKRJWSPDXNCZGJ-ZVNYHNEESA-N
MW1645.97 g/mol
LogP22.65
Rot. Bonds38

About [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate

[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate (PubChem CID 172966349) has the molecular formula C98H104N10O14 and a molecular weight of 1645.97 g/mol. Its IUPAC name is [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate
PubChem CID172966349
Molecular FormulaC98H104N10O14
Molecular Weight1645.97 g/mol
Exact Mass1644.77
IUPAC Name[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccc(C#N)cc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccccc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H25N3O3.C25H28N2O3.C24H25N3O5.C24H26N2O3/c1-3-4-5-6-10-23(27-31-18(2)29)25(30)22-17-28(24-11-8-7-9-21(22)24)20-14-12-19(16-26)13-15-20;1-3-4-5-9-15-23(26-30-19(2)28)25(29)22-18-27(17-20-12-7-6-8-13-20)24-16-11-10-14-21(22)24;1-3-4-5-6-10-22(25-32-17(2)28)24(29)21-16-26(23-11-8-7-9-20(21)23)18-12-14-19(15-13-18)27(30)31;1-3-4-5-9-15-22(25-29-18(2)27)24(28)21-17-26(19-12-7-6-8-13-19)23-16-11-10-14-20(21)23/h7-9,11-15,17H,3-6,10H2,1-2H3;6-8,10-14,16,18H,3-5,9,15,17H2,1-2H3;7-9,11-16H,3-6,10H2,1-2H3;6-8,10-14,16-17H,3-5,9,15H2,1-2H3/b27-23+;26-23+;2*25-22+
InChIKeyMKRJWSPDXNCZGJ-ZVNYHNEESA-N
XLogP22.65
TPSA309.57 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.97
LogP ≤ 522.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate with MolForge

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Related Compounds

[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
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CID 144937941
4-[(3-propanoylindol-1-yl)methyl]benzonitrile
CID 955249
[4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate
CID 145280281
[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
CID 145280229
[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate
CID 126609753
[(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate
CID 172987587
[(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate
CID 145437407
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate
CID 145280176
[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
CID 126609661
[(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463589
benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
CID 43949432

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate (CID 172966349) is [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccc(C#N)cc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(-c2ccccc2)c2ccccc12.CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate?
The InChIKey is MKRJWSPDXNCZGJ-ZVNYHNEESA-N. The full InChI is InChI=1S/C25H25N3O3.C25H28N2O3.C24H25N3O5.C24H26N2O3/c1-3-4-5-6-10-23(27-31-18(2)29)25(30)22-17-28(24-11-8-7-9-21(22)24)20-14-12-19(16-26)13-15-20;1-3-4-5-9-15-23(26-30-19(2)28)25(29)22-18-27(17-20-12-7-6-8-13-20)24-16-11-10-14-21(22)24;1-3-4-5-6-10-22(25-32-17(2)28)24(29)21-16-26(23-11-8-7-9-20(21)23)18-12-14-19(15-13-18)27(30)31;1-3-4-5-9-15-22(25-29-18(2)27)24(28)21-17-26(19-12-7-6-8-13-19)23-16-11-10-14-20(21)23/h7-9,11-15,17H,3-6,10H2,1-2H3;6-8,10-14,16,18H,3-5,9,15,17H2,1-2H3;7-9,11-16H,3-6,10H2,1-2H3;6-8,10-14,16-17H,3-5,9,15H2,1-2H3/b27-23+;26-23+;2*25-22+.
What are the key properties of [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate?
[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate has a molecular weight of 1645.97 g/mol, XLogP of 22.65, 38 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate is sourced from PubChem (CID 172966349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).