methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate

C14H11N3O3 — CID 51053133

IUPACmethyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(/C=C(\C#N)C(N)=O)c12
InChIInChI=1S/C14H11N3O3/c1-20-14(19)10-3-2-4-11-12(10)9(7-17-11)5-8(6-15)13(16)18/h2-5,7,17H,1H3,(H2,16,18)/b8-5+
InChIKeyOPJXBBMLMABIEU-VMPITWQZSA-N
MW269.26 g/mol
LogP1.35
Rot. Bonds3

About methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate

methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate (PubChem CID 51053133) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate
PubChem CID51053133
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Namemethyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(/C=C(\C#N)C(N)=O)c12
InChIInChI=1S/C14H11N3O3/c1-20-14(19)10-3-2-4-11-12(10)9(7-17-11)5-8(6-15)13(16)18/h2-5,7,17H,1H3,(H2,16,18)/b8-5+
InChIKeyOPJXBBMLMABIEU-VMPITWQZSA-N
XLogP1.35
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.35
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'}

Analyze methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate with MolForge

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Related Compounds

methyl 2-amino-3-cyano-1H-indole-4-carboxylate
CID 156877058
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
CID 23374520
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 951959
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
methyl 2-[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 71669942
methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
CID 57305059
methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 51044911
(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766365
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
(E)-2-cyano-3-(1H-indol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 876651
(Z)-2-cyano-N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 23476689

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate (CID 51053133) is methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]cc(/C=C(\C#N)C(N)=O)c12.
What is the InChIKey of methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate?
The InChIKey is OPJXBBMLMABIEU-VMPITWQZSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-20-14(19)10-3-2-4-11-12(10)9(7-17-11)5-8(6-15)13(16)18/h2-5,7,17H,1H3,(H2,16,18)/b8-5+.
What are the key properties of methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate?
methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 51053133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).