ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate

C17H19NO3 — CID 135086101

IUPACethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(CCCC=O)c2ccccc12
InChIInChI=1S/C17H19NO3/c1-2-21-17(20)10-9-14-13-18(11-5-6-12-19)16-8-4-3-7-15(14)16/h3-4,7-10,12-13H,2,5-6,11H2,1H3/b10-9+
InChIKeyCUFSSKNDABXDQK-MDZDMXLPSA-N
MW285.34 g/mol
LogP3.20
Rot. Bonds7

About ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate

ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate (PubChem CID 135086101) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
PubChem CID135086101
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(CCCC=O)c2ccccc12
InChIInChI=1S/C17H19NO3/c1-2-21-17(20)10-9-14-13-18(11-5-6-12-19)16-8-4-3-7-15(14)16/h3-4,7-10,12-13H,2,5-6,11H2,1H3/b10-9+
InChIKeyCUFSSKNDABXDQK-MDZDMXLPSA-N
XLogP3.20
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[1-(1-acetyloxy-2-methylpropan-2-yl)indol-3-yl]prop-2-enoate
CID 11232746
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
3-[(E)-2-phenylethenyl]-1-[4-[3-[(E)-2-phenylethenyl]indol-1-yl]butyl]indole
CID 132537089
trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate
CID 10827850
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
CID 172653630
imidazo[1,2-a]pyridin-2-ylmethyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712856
1-(2-methoxyethyl)indole-3-carbaldehyde
CID 2194468
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate (CID 135086101) is ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(CCCC=O)c2ccccc12.
What is the InChIKey of ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate?
The InChIKey is CUFSSKNDABXDQK-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-21-17(20)10-9-14-13-18(11-5-6-12-19)16-8-4-3-7-15(14)16/h3-4,7-10,12-13H,2,5-6,11H2,1H3/b10-9+.
What are the key properties of ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate?
ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate has a molecular weight of 285.34 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 135086101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).