ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate

C31H40N2O2 — CID 57106401

IUPACethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NCCCCCCCCCCC=Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H40N2O2/c1-2-35-31(34)23-20-26-18-21-28(22-19-26)32-24-14-10-8-6-4-3-5-7-9-11-15-27-25-33-30-17-13-12-16-29(27)30/h11-13,15-23,25,32-33H,2-10,14,24H2,1H3
InChIKeyBISFZGHZEQHXNY-UHFFFAOYSA-N
MW472.67 g/mol
LogP8.38
Rot. Bonds16

About ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate

ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate (PubChem CID 57106401) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
PubChem CID57106401
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Nameethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NCCCCCCCCCCC=Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H40N2O2/c1-2-35-31(34)23-20-26-18-21-28(22-19-26)32-24-14-10-8-6-4-3-5-7-9-11-15-27-25-33-30-17-13-12-16-29(27)30/h11-13,15-23,25,32-33H,2-10,14,24H2,1H3
InChIKeyBISFZGHZEQHXNY-UHFFFAOYSA-N
XLogP8.38
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
ethyl 3-[4-(14-trimethylsilyltetradecylamino)phenyl]prop-2-enoate
CID 54047966
ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate
CID 54246822
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride
CID 162265970
ethyl 3-[4-[14-(4-phenylmethoxyphenyl)tetradecylamino]phenyl]prop-2-enoate
CID 57315143
ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate
CID 57024577
diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
CID 54494478
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462
ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6277924
ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate
CID 30640089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate (CID 57106401) is ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NCCCCCCCCCCC=Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate?
The InChIKey is BISFZGHZEQHXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-2-35-31(34)23-20-26-18-21-28(22-19-26)32-24-14-10-8-6-4-3-5-7-9-11-15-27-25-33-30-17-13-12-16-29(27)30/h11-13,15-23,25,32-33H,2-10,14,24H2,1H3.
What are the key properties of ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate?
ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate has a molecular weight of 472.67 g/mol, XLogP of 8.38, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 57106401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).