methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate

C20H17N3O3 — CID 108851658

IUPACmethyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCc2ccccc21
InChIInChI=1S/C20H17N3O3/c1-26-20(25)16-7-3-4-8-17(16)22-19(24)15(12-21)13-23-11-10-14-6-2-5-9-18(14)23/h2-9,13H,10-11H2,1H3,(H,22,24)/b15-13-
InChIKeyBSKOQOCNVISLGZ-SQFISAMPSA-N
MW347.37 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate (PubChem CID 108851658) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate
PubChem CID108851658
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCc2ccccc21
InChIInChI=1S/C20H17N3O3/c1-26-20(25)16-7-3-4-8-17(16)22-19(24)15(12-21)13-23-11-10-14-6-2-5-9-18(14)23/h2-9,13H,10-11H2,1H3,(H,22,24)/b15-13-
InChIKeyBSKOQOCNVISLGZ-SQFISAMPSA-N
XLogP2.88
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851431
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enamide
CID 108823785
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855751
methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851661
methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851700
butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
CID 108856037
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
(Z)-2-cyano-N-cyclopentyl-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enamide
CID 108835447
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate (CID 108851658) is methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCc2ccccc21.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is BSKOQOCNVISLGZ-SQFISAMPSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-26-20(25)16-7-3-4-8-17(16)22-19(24)15(12-21)13-23-11-10-14-6-2-5-9-18(14)23/h2-9,13H,10-11H2,1H3,(H,22,24)/b15-13-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 347.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).