[4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate

C38H42N4O8 — CID 145280281

IUPAC[4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-n2cc(C(=O)/C(CCCCCC)=N/OC(C)=O)c3cc(C(=O)/C(CCCCCC)=N/OC(C)=O)ccc32)c(C#N)c1
InChIInChI=1S/C38H42N4O8/c1-6-9-11-13-15-32(40-49-25(4)43)37(46)27-17-19-35-30(22-27)31(38(47)33(41-50-26(5)44)16-14-12-10-7-2)24-42(35)34-20-18-29(21-28(34)23-39)48-36(45)8-3/h8,17-22,24H,3,6-7,9-16H2,1-2,4-5H3/b40-32+,41-33+
InChIKeyAXMBZCZYKWSALJ-PVKBSXSMSA-N
MW682.77 g/mol
LogP7.74
Rot. Bonds19

About [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate

[4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate (PubChem CID 145280281) has the molecular formula C38H42N4O8 and a molecular weight of 682.77 g/mol. Its IUPAC name is [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate
PubChem CID145280281
Molecular FormulaC38H42N4O8
Molecular Weight682.77 g/mol
Exact Mass682.30
IUPAC Name[4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-n2cc(C(=O)/C(CCCCCC)=N/OC(C)=O)c3cc(C(=O)/C(CCCCCC)=N/OC(C)=O)ccc32)c(C#N)c1
InChIInChI=1S/C38H42N4O8/c1-6-9-11-13-15-32(40-49-25(4)43)37(46)27-17-19-35-30(22-27)31(38(47)33(41-50-26(5)44)16-14-12-10-7-2)24-42(35)34-20-18-29(21-28(34)23-39)48-36(45)8-3/h8,17-22,24H,3,6-7,9-16H2,1-2,4-5H3/b40-32+,41-33+
InChIKeyAXMBZCZYKWSALJ-PVKBSXSMSA-N
XLogP7.74
TPSA166.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
[(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463589
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660
[(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
[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 175369821
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309
[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 166731609
[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate
CID 126609753
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate
CID 145280248
[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
CID 156846312
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate?
The IUPAC name of [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate (CID 145280281) is [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate.
What is the SMILES notation for [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate?
The canonical SMILES for [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-n2cc(C(=O)/C(CCCCCC)=N/OC(C)=O)c3cc(C(=O)/C(CCCCCC)=N/OC(C)=O)ccc32)c(C#N)c1.
What is the InChIKey of [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate?
The InChIKey is AXMBZCZYKWSALJ-PVKBSXSMSA-N. The full InChI is InChI=1S/C38H42N4O8/c1-6-9-11-13-15-32(40-49-25(4)43)37(46)27-17-19-35-30(22-27)31(38(47)33(41-50-26(5)44)16-14-12-10-7-2)24-42(35)34-20-18-29(21-28(34)23-39)48-36(45)8-3/h8,17-22,24H,3,6-7,9-16H2,1-2,4-5H3/b40-32+,41-33+.
What are the key properties of [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate?
[4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate has a molecular weight of 682.77 g/mol, XLogP of 7.74, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[(2E)-2-acetyloxyiminooctanoyl]indol-1-yl]-3-cyanophenyl] prop-2-enoate is sourced from PubChem (CID 145280281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).