methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate

C26H30N2O3 — CID 11122616

IUPACmethyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCOCC2)cc1
InChIInChI=1S/C26H30N2O3/c1-30-26(29)11-10-20-6-8-21(9-7-20)19-28(23-13-16-31-17-14-23)15-12-22-18-27-25-5-3-2-4-24(22)25/h2-11,18,23,27H,12-17,19H2,1H3/b11-10+
InChIKeyGVZFMPZIYXCQHE-ZHACJKMWSA-N
MW418.54 g/mol
LogP4.58
Rot. Bonds8

About methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate (PubChem CID 11122616) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
PubChem CID11122616
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Namemethyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCOCC2)cc1
InChIInChI=1S/C26H30N2O3/c1-30-26(29)11-10-20-6-8-21(9-7-20)19-28(23-13-16-31-17-14-23)15-12-22-18-27-25-5-3-2-4-24(22)25/h2-11,18,23,27H,12-17,19H2,1H3/b11-10+
InChIKeyGVZFMPZIYXCQHE-ZHACJKMWSA-N
XLogP4.58
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 58614385
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837970
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(methanesulfonamidomethyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838139
4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid
CID 58614522
methyl 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838660
methyl (E)-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614190
methyl (E)-3-[1-[2-(1H-indol-3-yl)ethyl-(thiophen-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614482
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
(E)-N-hydroxy-3-[(1R)-1-[(4-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 87922900
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838317
N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine
CID 89311643

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate (CID 11122616) is methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCOCC2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate?
The InChIKey is GVZFMPZIYXCQHE-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-30-26(29)11-10-20-6-8-21(9-7-20)19-28(23-13-16-31-17-14-23)15-12-22-18-27-25-5-3-2-4-24(22)25/h2-11,18,23,27H,12-17,19H2,1H3/b11-10+.
What are the key properties of methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate has a molecular weight of 418.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 11122616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).