6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide

C24H23N5O3 — CID 134413141

IUPAC6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide
SMILESC=CC(=O)N1CCC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C24H23N5O3/c1-3-21(30)28-7-6-15(11-28)29-12-19-16(23(25)31)8-14(9-17(19)24(29)32)22-13(2)4-5-20-18(22)10-26-27-20/h3-5,8-10,15H,1,6-7,11-12H2,2H3,(H2,25,31)(H,26,27)
InChIKeyONMXHRAUXXNGQV-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.38
Rot. Bonds4

About 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide

6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide (PubChem CID 134413141) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide.

Molecular Properties

Compound Name6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide
PubChem CID134413141
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide
SMILESC=CC(=O)N1CCC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C24H23N5O3/c1-3-21(30)28-7-6-15(11-28)29-12-19-16(23(25)31)8-14(9-17(19)24(29)32)22-13(2)4-5-20-18(22)10-26-27-20/h3-5,8-10,15H,1,6-7,11-12H2,2H3,(H2,25,31)(H,26,27)
InChIKeyONMXHRAUXXNGQV-UHFFFAOYSA-N
XLogP2.38
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.38
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 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide?
The IUPAC name of 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide (CID 134413141) is 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide.
What is the SMILES notation for 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide?
The canonical SMILES for 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide is C=CC(=O)N1CCC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.
What is the InChIKey of 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide?
The InChIKey is ONMXHRAUXXNGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-3-21(30)28-7-6-15(11-28)29-12-19-16(23(25)31)8-14(9-17(19)24(29)32)22-13(2)4-5-20-18(22)10-26-27-20/h3-5,8-10,15H,1,6-7,11-12H2,2H3,(H2,25,31)(H,26,27).
What are the key properties of 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide?
6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide is sourced from PubChem (CID 134413141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).