methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate

C22H22N2O4 — CID 13167694

IUPACmethyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN(CCc2c[nH]c3ccccc23)/C(=C/C(=O)OC)C=C1
InChIInChI=1S/C22H22N2O4/c1-27-21(25)10-8-16-7-9-18(13-22(26)28-2)24(15-16)12-11-17-14-23-20-6-4-3-5-19(17)20/h3-10,13-15,23H,11-12H2,1-2H3/b10-8+,18-13+
InChIKeyAOGGUXBKIFIMOB-ZCQNHDJMSA-N
MW378.43 g/mol
LogP3.25
Rot. Bonds6

About methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate

methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate (PubChem CID 13167694) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate
PubChem CID13167694
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN(CCc2c[nH]c3ccccc23)/C(=C/C(=O)OC)C=C1
InChIInChI=1S/C22H22N2O4/c1-27-21(25)10-8-16-7-9-18(13-22(26)28-2)24(15-16)12-11-17-14-23-20-6-4-3-5-19(17)20/h3-10,13-15,23H,11-12H2,1-2H3/b10-8+,18-13+
InChIKeyAOGGUXBKIFIMOB-ZCQNHDJMSA-N
XLogP3.25
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(2S,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 10854645
methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 102061898
methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6389490
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17038481
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
ethane;methyl 1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate;molecular hydrogen
CID 171080006
methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 66584527
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate (CID 13167694) is methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate is COC(=O)/C=C/C1=CN(CCc2c[nH]c3ccccc23)/C(=C/C(=O)OC)C=C1.
What is the InChIKey of methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate?
The InChIKey is AOGGUXBKIFIMOB-ZCQNHDJMSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-21(25)10-8-16-7-9-18(13-22(26)28-2)24(15-16)12-11-17-14-23-20-6-4-3-5-19(17)20/h3-10,13-15,23H,11-12H2,1-2H3/b10-8+,18-13+.
What are the key properties of methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate?
methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 13167694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).