ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate

C21H22N2O2 — CID 70489157

IUPACethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCc1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C21H22N2O2/c1-3-25-21(24)16(2)8-6-9-17-15-23(18-10-7-13-22-14-18)20-12-5-4-11-19(17)20/h4-5,7-8,10-15H,3,6,9H2,1-2H3/b16-8+
InChIKeyVYDNIDWQKNBDJG-LZYBPNLTSA-N
MW334.42 g/mol
LogP4.47
Rot. Bonds6

About ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate

ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate (PubChem CID 70489157) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate
PubChem CID70489157
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCc1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C21H22N2O2/c1-3-25-21(24)16(2)8-6-9-17-15-23(18-10-7-13-22-14-18)20-12-5-4-11-19(17)20/h4-5,7-8,10-15H,3,6,9H2,1-2H3/b16-8+
InChIKeyVYDNIDWQKNBDJG-LZYBPNLTSA-N
XLogP4.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one
CID 88722594
ethyl 3-(1-phenylindol-3-yl)propanoate
CID 154127482
ethyl 4-oxo-1-pyridin-3-yl-1,8-naphthyridine-3-carboxylate
CID 12972530
1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 160804799
2-phenylethyl 2-methyl-5-phenylpent-2-enoate
CID 174876813
2-ethoxyethyl 2-methyl-5-phenoxypent-2-enoate
CID 174222574
2-phenoxyethyl (E)-2-methyl-5-phenoxypent-2-enoate
CID 176610982
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
1-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione
CID 69214784
diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate
CID 135030998
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
ethyl 5-amino-1-pyridin-3-ylimidazole-4-carboxylate
CID 42647388

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate (CID 70489157) is ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate is CCOC(=O)/C(C)=C/CCc1cn(-c2cccnc2)c2ccccc12.
What is the InChIKey of ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate?
The InChIKey is VYDNIDWQKNBDJG-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-3-25-21(24)16(2)8-6-9-17-15-23(18-10-7-13-22-14-18)20-12-5-4-11-19(17)20/h4-5,7-8,10-15H,3,6,9H2,1-2H3/b16-8+.
What are the key properties of ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate?
ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-5-(1-pyridin-3-ylindol-3-yl)pent-2-enoate is sourced from PubChem (CID 70489157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).