ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate

C19H22N2O3 — CID 13333672

IUPACethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate
SMILESC/C=C/C(=O)NCCc1c(/C=C/C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C19H22N2O3/c1-3-7-18(22)20-13-12-15-14-8-5-6-9-16(14)21-17(15)10-11-19(23)24-4-2/h3,5-11,21H,4,12-13H2,1-2H3,(H,20,22)/b7-3+,11-10+
InChIKeyWNRDXGKACJATEQ-LRPGZYIXSA-N
MW326.40 g/mol
LogP2.98
Rot. Bonds7

About ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate

ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate (PubChem CID 13333672) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate
PubChem CID13333672
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate
SMILESC/C=C/C(=O)NCCc1c(/C=C/C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C19H22N2O3/c1-3-7-18(22)20-13-12-15-14-8-5-6-9-16(14)21-17(15)10-11-19(23)24-4-2/h3,5-11,21H,4,12-13H2,1-2H3,(H,20,22)/b7-3+,11-10+
InChIKeyWNRDXGKACJATEQ-LRPGZYIXSA-N
XLogP2.98
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate
CID 45139309
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide
CID 163208586
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
methyl (E)-3-[2-[(E)-prop-1-enyl]-1H-indol-3-yl]prop-2-enoate
CID 14361996
ethyl 2-(2-formyl-1H-indol-3-yl)acetate
CID 82390658
ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate
CID 94136409
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxobutanamide
CID 71492148

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate (CID 13333672) is ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate is C/C=C/C(=O)NCCc1c(/C=C/C(=O)OCC)[nH]c2ccccc12.
What is the InChIKey of ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate?
The InChIKey is WNRDXGKACJATEQ-LRPGZYIXSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-7-18(22)20-13-12-15-14-8-5-6-9-16(14)21-17(15)10-11-19(23)24-4-2/h3,5-11,21H,4,12-13H2,1-2H3,(H,20,22)/b7-3+,11-10+.
What are the key properties of ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate?
ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate has a molecular weight of 326.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate is sourced from PubChem (CID 13333672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).