6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one

C19H16N4O2 — CID 162529161

IUPAC6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one
SMILESC=CC(=O)N1Cc2c(cc(N)cc2-c2ccc3n[nH]c(C)c3c2)C1=O
InChIInChI=1S/C19H16N4O2/c1-3-18(24)23-9-16-14(7-12(20)8-15(16)19(23)25)11-4-5-17-13(6-11)10(2)21-22-17/h3-8H,1,9,20H2,2H3,(H,21,22)
InChIKeyUQNCIFUNTQAVRI-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.79
Rot. Bonds2

About 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one

6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one (PubChem CID 162529161) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one
PubChem CID162529161
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one
SMILESC=CC(=O)N1Cc2c(cc(N)cc2-c2ccc3n[nH]c(C)c3c2)C1=O
InChIInChI=1S/C19H16N4O2/c1-3-18(24)23-9-16-14(7-12(20)8-15(16)19(23)25)11-4-5-17-13(6-11)10(2)21-22-17/h3-8H,1,9,20H2,2H3,(H,21,22)
InChIKeyUQNCIFUNTQAVRI-UHFFFAOYSA-N
XLogP2.79
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one?
The IUPAC name of 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one (CID 162529161) is 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one.
What is the SMILES notation for 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one?
The canonical SMILES for 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one is C=CC(=O)N1Cc2c(cc(N)cc2-c2ccc3n[nH]c(C)c3c2)C1=O.
What is the InChIKey of 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one?
The InChIKey is UQNCIFUNTQAVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-3-18(24)23-9-16-14(7-12(20)8-15(16)19(23)25)11-4-5-17-13(6-11)10(2)21-22-17/h3-8H,1,9,20H2,2H3,(H,21,22).
What are the key properties of 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one?
6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one has a molecular weight of 332.36 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-methyl-2H-indazol-5-yl)-2-prop-2-enoyl-3H-isoindol-1-one is sourced from PubChem (CID 162529161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).