ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate

C15H18N2O2 — CID 162413967

IUPACethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate
SMILESCCOC(=O)C/C(C)=N\n1cc(C)c2ccccc21
InChIInChI=1S/C15H18N2O2/c1-4-19-15(18)9-12(3)16-17-10-11(2)13-7-5-6-8-14(13)17/h5-8,10H,4,9H2,1-3H3/b16-12-
InChIKeyLDMGNPBLQWZIDF-VBKFSLOCSA-N
MW258.32 g/mol
LogP3.13
Rot. Bonds4

About ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate

ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate (PubChem CID 162413967) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate
PubChem CID162413967
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate
SMILESCCOC(=O)C/C(C)=N\n1cc(C)c2ccccc21
InChIInChI=1S/C15H18N2O2/c1-4-19-15(18)9-12(3)16-17-10-11(2)13-7-5-6-8-14(13)17/h5-8,10H,4,9H2,1-3H3/b16-12-
InChIKeyLDMGNPBLQWZIDF-VBKFSLOCSA-N
XLogP3.13
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-(3-methylindol-1-yl)acetate
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ethyl 2-(3-ethylindol-1-yl)acetate
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ethyl (3Z)-3-[[4-(benzylamino)-4-oxobutanoyl]hydrazinylidene]butanoate
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ethyl (3E)-3-[[4-(benzylamino)-4-oxobutanoyl]hydrazinylidene]butanoate
CID 5368572
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
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ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
CID 65067184
ethyl 3-(1-phenylindol-3-yl)propanoate
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(3-methylindol-1-yl) 2-oxopropanoate
CID 167993245

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate?
The IUPAC name of ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate (CID 162413967) is ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate.
What is the SMILES notation for ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate?
The canonical SMILES for ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate is CCOC(=O)C/C(C)=N\n1cc(C)c2ccccc21.
What is the InChIKey of ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate?
The InChIKey is LDMGNPBLQWZIDF-VBKFSLOCSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-19-15(18)9-12(3)16-17-10-11(2)13-7-5-6-8-14(13)17/h5-8,10H,4,9H2,1-3H3/b16-12-.
What are the key properties of ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate?
ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate has a molecular weight of 258.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate is sourced from PubChem (CID 162413967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).