[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate

C27H31N3O4 — CID 145280229

IUPAC[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)c1cn(-c2cccc(/C(C)=N/OC(C)=O)c2)c2ccccc12
InChIInChI=1S/C27H31N3O4/c1-5-6-7-8-15-26(29-34-21(4)32)25-18-30(27-16-10-9-14-24(25)27)23-13-11-12-22(17-23)19(2)28-33-20(3)31/h9-14,16-18H,5-8,15H2,1-4H3/b28-19+,29-26+
InChIKeyZQLMLNSLSZWKHN-YQGJJVGPSA-N
MW461.56 g/mol
LogP6.16
Rot. Bonds10

About [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate

[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate (PubChem CID 145280229) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
PubChem CID145280229
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)c1cn(-c2cccc(/C(C)=N/OC(C)=O)c2)c2ccccc12
InChIInChI=1S/C27H31N3O4/c1-5-6-7-8-15-26(29-34-21(4)32)25-18-30(27-16-10-9-14-24(25)27)23-13-11-12-22(17-23)19(2)28-33-20(3)31/h9-14,16-18H,5-8,15H2,1-4H3/b28-19+,29-26+
InChIKeyZQLMLNSLSZWKHN-YQGJJVGPSA-N
XLogP6.16
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
CID 126609661
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate
CID 145280176
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
[(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate
CID 145280224
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate
CID 145280248
[(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 173498317
[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
CID 144937941
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate
CID 145280291
[(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
acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline
CID 145376529
[(Z)-1-phenyldodecylideneamino] N-naphthalen-1-ylcarbamate
CID 6535809

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate (CID 145280229) is [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate is CCCCCC/C(=N\OC(C)=O)c1cn(-c2cccc(/C(C)=N/OC(C)=O)c2)c2ccccc12.
What is the InChIKey of [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate?
The InChIKey is ZQLMLNSLSZWKHN-YQGJJVGPSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-5-6-7-8-15-26(29-34-21(4)32)25-18-30(27-16-10-9-14-24(25)27)23-13-11-12-22(17-23)19(2)28-33-20(3)31/h9-14,16-18H,5-8,15H2,1-4H3/b28-19+,29-26+.
What are the key properties of [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate?
[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate has a molecular weight of 461.56 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 145280229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).