2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide

C20H18N4O3 — CID 162528600

IUPAC2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(cccc2-c2ccc3[nH]nc(OC)c3c2)C1=O)C(N)=O
InChIInChI=1S/C20H18N4O3/c1-11(18(21)25)9-24-10-16-13(4-3-5-14(16)20(24)26)12-6-7-17-15(8-12)19(27-2)23-22-17/h3-8H,1,9-10H2,2H3,(H2,21,25)(H,22,23)
InChIKeyNEKXVNCOHVSUEI-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.24
Rot. Bonds5

About 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide

2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (PubChem CID 162528600) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
PubChem CID162528600
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(cccc2-c2ccc3[nH]nc(OC)c3c2)C1=O)C(N)=O
InChIInChI=1S/C20H18N4O3/c1-11(18(21)25)9-24-10-16-13(4-3-5-14(16)20(24)26)12-6-7-17-15(8-12)19(27-2)23-22-17/h3-8H,1,9-10H2,2H3,(H2,21,25)(H,22,23)
InChIKeyNEKXVNCOHVSUEI-UHFFFAOYSA-N
XLogP2.24
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (CID 162528600) is 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is C=C(CN1Cc2c(cccc2-c2ccc3[nH]nc(OC)c3c2)C1=O)C(N)=O.
What is the InChIKey of 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The InChIKey is NEKXVNCOHVSUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-11(18(21)25)9-24-10-16-13(4-3-5-14(16)20(24)26)12-6-7-17-15(8-12)19(27-2)23-22-17/h3-8H,1,9-10H2,2H3,(H2,21,25)(H,22,23).
What are the key properties of 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 162528600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).