methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate

C13H11N3O2 — CID 5377003

IUPACmethyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\N)c1c[nH]c2ccccc12
InChIInChI=1S/C13H11N3O2/c1-18-13(17)9(6-14)12(15)10-7-16-11-5-3-2-4-8(10)11/h2-5,7,16H,15H2,1H3/b12-9-
InChIKeyQBQAMHHBNZAMIU-XFXZXTDPSA-N
MW241.25 g/mol
LogP1.53
Rot. Bonds2

About methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate

methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate (PubChem CID 5377003) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
PubChem CID5377003
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Namemethyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\N)c1c[nH]c2ccccc12
InChIInChI=1S/C13H11N3O2/c1-18-13(17)9(6-14)12(15)10-7-16-11-5-3-2-4-8(10)11/h2-5,7,16H,15H2,1H3/b12-9-
InChIKeyQBQAMHHBNZAMIU-XFXZXTDPSA-N
XLogP1.53
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
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

methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 2-[2-(1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10492618
methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
CID 11977126
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate
CID 7889014
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
N-(2-cyanopropan-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 4618284
N-methoxy-N-methyl-1H-indole-3-carboxamide
CID 23299589
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
1H-indol-3-yl-(6-methoxypyridazin-3-yl)methanone
CID 112742987
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate (CID 5377003) is methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate is COC(=O)/C(C#N)=C(\N)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is QBQAMHHBNZAMIU-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-13(17)9(6-14)12(15)10-7-16-11-5-3-2-4-8(10)11/h2-5,7,16H,15H2,1H3/b12-9-.
What are the key properties of methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate?
methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 241.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 5377003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).