methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate

C14H12N2O3 — CID 878666

IUPACmethyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(OC)[nH]c2ccccc12
InChIInChI=1S/C14H12N2O3/c1-18-13-11(7-9(8-15)14(17)19-2)10-5-3-4-6-12(10)16-13/h3-7,16H,1-2H3/b9-7+
InChIKeyOBORSXCIVANASK-VQHVLOKHSA-N
MW256.26 g/mol
LogP2.26
Rot. Bonds3

About methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate

methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate (PubChem CID 878666) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate
PubChem CID878666
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Namemethyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(OC)[nH]c2ccccc12
InChIInChI=1S/C14H12N2O3/c1-18-13-11(7-9(8-15)14(17)19-2)10-5-3-4-6-12(10)16-13/h3-7,16H,1-2H3/b9-7+
InChIKeyOBORSXCIVANASK-VQHVLOKHSA-N
XLogP2.26
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile
CID 102225965
(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 7275678
2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 5236654
methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
CID 117072545
methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
CID 102229217
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 23476794
(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 841501
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate (CID 878666) is methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1c(OC)[nH]c2ccccc12.
What is the InChIKey of methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate?
The InChIKey is OBORSXCIVANASK-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-18-13-11(7-9(8-15)14(17)19-2)10-5-3-4-6-12(10)16-13/h3-7,16H,1-2H3/b9-7+.
What are the key properties of methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate has a molecular weight of 256.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 878666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).