methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate

C19H15N5O3 — CID 108851620

IUPACmethyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C19H15N5O3/c1-27-19(26)15-4-2-3-5-16(15)23-18(25)13(9-20)10-21-14-7-6-12-11-22-24-17(12)8-14/h2-8,10-11,21H,1H3,(H,22,24)(H,23,25)/b13-10-
InChIKeyQVBYJLKJWNJTJI-RAXLEYEMSA-N
MW361.36 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate (PubChem CID 108851620) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate
PubChem CID108851620
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C19H15N5O3/c1-27-19(26)15-4-2-3-5-16(15)23-18(25)13(9-20)10-21-14-7-6-12-11-22-24-17(12)8-14/h2-8,10-11,21H,1H3,(H,22,24)(H,23,25)/b13-10-
InChIKeyQVBYJLKJWNJTJI-RAXLEYEMSA-N
XLogP2.81
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108855713
methyl 2-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851627
methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
CID 108851617
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
(Z)-N-butanoyl-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 99899313
methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108851572
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108836009
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate (CID 108851620) is methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc2cn[nH]c2c1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate?
The InChIKey is QVBYJLKJWNJTJI-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H15N5O3/c1-27-19(26)15-4-2-3-5-16(15)23-18(25)13(9-20)10-21-14-7-6-12-11-22-24-17(12)8-14/h2-8,10-11,21H,1H3,(H,22,24)(H,23,25)/b13-10-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate has a molecular weight of 361.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).