ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate

C28H28N2O2S — CID 10837529

IUPACethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c(SCC)[nH]c2ccccc12)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O2S/c1-3-32-28(31)25(19-23-22-17-11-12-18-24(22)30-27(23)33-4-2)29-26(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,25,30H,3-4,19H2,1-2H3
InChIKeyMRUPCBSELSDKHJ-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.29
Rot. Bonds9

About ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate

ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate (PubChem CID 10837529) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate
PubChem CID10837529
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c(SCC)[nH]c2ccccc12)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O2S/c1-3-32-28(31)25(19-23-22-17-11-12-18-24(22)30-27(23)33-4-2)29-26(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,25,30H,3-4,19H2,1-2H3
InChIKeyMRUPCBSELSDKHJ-UHFFFAOYSA-N
XLogP6.29
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
CID 174437990
2-[(2-ethylsulfanyl-1H-indol-3-yl)methyl]propane-1,3-diol
CID 10890785
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
3-benzyl-2-ethylsulfanyl-1H-indole
CID 11414484
ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate
CID 56956910
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701
ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
CID 157201126
ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
CID 90396072
dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate
CID 11024142

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate (CID 10837529) is ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate is CCOC(=O)C(Cc1c(SCC)[nH]c2ccccc12)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate?
The InChIKey is MRUPCBSELSDKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-3-32-28(31)25(19-23-22-17-11-12-18-24(22)30-27(23)33-4-2)29-26(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,25,30H,3-4,19H2,1-2H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate?
ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate has a molecular weight of 456.61 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 10837529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).